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

• ChemBase ID: 279582
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: C(=O)(N1CCCCCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C15H22N2O/c16-12-13-6-8-14(9-7-13)15(18)17-10-4-2-1-3-5-11-17/h6-9H,1-5,10-12,16H2
• InChIKey: PFUPWXFQYQNSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(azocane-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(azocane-1-carbonyl)phenyl]methanamine
• Synonyms: 1-[4-(azocan-1-ylcarbonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08444575
• PubChem SID: 164335492
• PubChem CID: 16228057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8383203
• LogD (pH = 7.4): 0.19299968
• Log P: 2.1365101
• Molar Refractivity: 74.7472 cm^3
• Polarizability: 28.69195 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%