4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-yn-1-amine|[4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl]amine dihydrochloride|4-(1,2,3,4-tetrahydroisoquinolin-2-yl)but-2-yn-1-amine

General Information

Structure

Molecular Formula

C₁₃H₁₆N₂

Molecular Mass

200.27954

Exact Mass

200.13134852

Charge

InChI

InChI=1S/C13H16N2/c14-8-3-4-9-15-10-7-12-5-1-2-6-13(12)11-15/h1-2,5-6H,7-11,14H2

InChIKey

CFYUUPMQILIHDQ-UHFFFAOYSA-N

Canonic Smiles

NCC#CCN1CCc2c(C1)cccc2

Isomeric Smiles

N1(Cc2c(CC1)cccc2)CC#CCN

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.4259593

LogD (pH = 7.4)

-0.31943095

Log P

1.6313913

Molar Refractivity

64.4235

Polarizability

24.408987

Polar Surface Area

29.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-yn-1-amine

Synonyms

[4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl]amine dihydrochloride

IUPAC name

4-(1,2,3,4-tetrahydroisoquinolin-2-yl)but-2-yn-1-amine

Names and Identifiers

Registration numbers

PubChem CID

71300277

PubChem SID

162107119

Registration numbers

Properties

Physical Property

Partition Coefficient

1.691

Product Information

Purity

95+%

Salt Data

2 HCl

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

Properties

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:117147