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Molecule
ID:3915
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₀H₁₅N
Molecular Mass
149.2328
Exact Mass
149.12044949
Charge
0
InChI
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKey
AGNFWIZBEATIAK-UHFFFAOYSA-N
Canonic Smiles
NCCCCc1ccccc1
Isomeric Smiles
NCCCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.33
LogD (pH = 5.5)
-0.75
Log P
2.28
Rotatable Bonds
4
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.21
Polar Surface Area
26.02
Polarizability
18.48
Molar Refractivity
48.49
LOG S
-1.87
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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IUPAC name
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IUPAC Traditional name
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Physical Property
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Pharmacology Properties
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PDB Bank
Molecular Spectra
Molecule Details
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MP Biomedicals
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Sigma Aldrich
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ChEBI
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Academic Data
DrugBank
DB04311
PubChem
83242
ChEBI
CHEBI:44814
Commercial Catalog
Apollo Scientific
OR5084
MP Biomedicals
02156166
Sigma Aldrich
145394
Enamine
EN300-24382
Alfa Aesar
L02982
A&J Pharmtech
AJA-O38423
Names and Identifiers
IUPAC name
4-phenylbutan-1-amine
IUPAC Traditional name
4-phenylbutylamine
Synonyms
4-Phenylbutylamine
4-Phenylbutylamine 98%
4-苯基丁胺
4-Phenylbutylamine
4-phenylbutan-1-amine
4-Phenyl-1-butylamine
1-Amino-4-phenylbutane
benzenebutanamine
4-amino-1-phenylbutane
4-phenylbutylamine
1-amino-4-phenylbutane
Registration numbers
MDL Number
MFCD00008231
CAS Number
13214-66-9
PubChem SID
160967350
24848723
46507483
405560165
PubChem CID
83242
EC Number
236-186-7
Beilstein Number
2080045
CHEMBL
CHEMBL79512
CompTox Database
DTXSID50157371
PDBeChem Database
PBN
DrugBank ID
DB04311
PubMed Citation Links
29716210
10425374
7051703
11106506
BKMS React Database
13946
8511
142724
BindingDB Database
50113840
Protein Data Bank
1tni
1utp
NMRShiftDB Database
20207313
BRENDA Ligand Database
8511
13946
142724
ACToR Database
13214-66-9
CHEBI ID
CHEBI:44814
SureChEMBL Database
SCHEMBL132472
Related Proteins
PDB Bank
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1TNI
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1UTP
Molecule Details
DrugBank
DB04311
Drug information: experimental
MP Biomedicals
02156166
1 ml = approx. 0.94 g
Sigma Aldrich
145394
Packaging
5, 10 g in glass bottle
ChEBI
CHEBI:44814
A phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group.
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
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MDL Number
•
CAS Number
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PubChem SID
•
PubChem CID
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EC Number
•
Beilstein Number
•
CHEMBL
•
CompTox Database
•
PDBeChem Database
•
DrugBank ID
•
PubMed Citation Links
•
BKMS React Database
•
BindingDB Database
•
Protein Data Bank
•
NMRShiftDB Database
•
BRENDA Ligand Database
•
ACToR Database
•
CHEBI ID
•
SureChEMBL Database
Properties
Safety Information
Storage Warning
Irritant
Source
Air Sensitive
Source
MSDS Link
Download link
Source
Download link
Source
GHS Signal Word
Warning
Source
Irritant (Xi)
36/37/38
Source
34
Source
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
P261
-
P305+P351+P338
Source
P280
-
P305+P351+P338
-
P309
-
P310
Source
26
-
36
Source
20
-
26
-
36/37/39
-
45
Source
H315
-
H319
-
H335
Source
H314
-
H318
Source
3
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
8
Source
III
Source
否
Source
UN2735
Source
Physical Property
115-116°C
Source
123-124 °C/17 mmHg(lit.)
Source
123-124°C/17mm
Source
0.94 g/ml
Source
0.944 g/mL at 25 °C(lit.)
Source
0.940
Source
102 °C
Product Information
Download link
Source
C6H5(CH2)4NH2
Source
98%
Source
95%
Source
Pharmacology Properties
human ... AOC3(8639)mouse ... Aoc3(11754)
Source
Source
Corrosive (C)
Source
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
Source
215.6 °F
Source
101°C(213°F)
Source
Refractive Index
n20/D 1.519(lit.)
Source
1.5190
Source
Hydrophobicity(logP)
2.341
Source
European Hazard Symbols
Risk Statements
Personal Protective Equipment
GHS Precautionary statements
Safety Statements
GHS Hazard statements
German water hazard class
GHS Pictograms
Hazard Class
Packing Group
TSCA Listed
UN Number
Boiling Point
Density
Flash Point
Certificate of Analysis
Linear Formula
Purity
Gene Information
Irritant (Xi)
Corrosive (C)