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

• ChemBase ID: 257055
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(N1CCCCCC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCCCC1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/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;1H
• InChIKey: ZGPNUULPMGBPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(azepane-1-carbonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(azepane-1-carbonyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(azepan-1-ylcarbonyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11099565
• PubChem SID: 164312965
• PubChem CID: 42933689

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

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%