[4-(azepane-1-carbonyl)phenyl]methanamine

• ChemBase ID: 265027
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(N1CCCCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C14H20N2O/c15-11-12-5-7-13(8-6-12)14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11,15H2
• InChIKey: RLJLVHNJZPGEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(azepane-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(azepane-1-carbonyl)phenyl]methanamine
• Synonyms: {4-[(azepan-1-yl)carbonyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444569
• PubChem SID: 164320937
• PubChem CID: 16228052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.282889
• LogD (pH = 7.4): -0.25156897
• Log P: 1.6919415
• Molar Refractivity: 70.1462 cm^3
• Polarizability: 26.847593 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%