CAS 910037-07-9|methyl({[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine|N-methyl-4-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine|methyl({[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine

General Information

Structure

Molecular Formula

C₁₄H₂₃N₃

Molecular Mass

233.35252

Exact Mass

233.18919775

Charge

InChI

InChI=1S/C14H23N3/c1-15-12-13-4-6-14(7-5-13)17-9-3-8-16(2)10-11-17/h4-7,15H,3,8-12H2,1-2H3

InChIKey

NOEOYDRQGMQWID-UHFFFAOYSA-N

Canonic Smiles

CNCc1ccc(cc1)N1CCCN(CC1)C

Isomeric Smiles

N1(c2ccc(cc2)CNC)CCN(CCC1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-4.818638

LogD (pH = 7.4)

-2.3341262

Log P

1.5467178

Molar Refractivity

74.6501

Polarizability

28.559252

Polar Surface Area

18.51

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl({[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine

IUPAC Traditional name

methyl({[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine

Synonyms

N-methyl-4-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

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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

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:101417