[2-(azepan-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 273996
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2c(CN)cccc2)CCCCCC1
• Canonical SMILES: NCc1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C14H22N2/c15-11-13-7-3-4-8-14(13)12-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-12,15H2
• InChIKey: ZCAYBUPHLOBUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(azepan-1-ylmethyl)phenyl]methanamine
• Synonyms: [2-(azepan-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08444584
• PubChem SID: 164329906
• PubChem CID: 13041720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.905017
• LogD (pH = 7.4): -1.5671245
• Log P: 2.3353457
• Molar Refractivity: 69.8171 cm^3
• Polarizability: 27.442198 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%