N-(3-aminophenyl)azepane-1-carboxamide

• ChemBase ID: 266120
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(N1CCCCCC1)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)N1CCCCCC1
• InChI: InChI=1S/C13H19N3O/c14-11-6-5-7-12(10-11)15-13(17)16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9,14H2,(H,15,17)
• InChIKey: QDSNBYNPBMEGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)azepane-1-carboxamide
• Synonyms: N-(3-aminophenyl)azepane-1-carboxamide

Database IDs

• MDL Number: MFCD11119668
• PubChem SID: 164322030
• PubChem CID: 29269942

CALCULATED PROPERTIES

• Acid pKa: 13.322351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7775134
• LogD (pH = 7.4): 1.7906016
• Log P: 1.7907716
• Molar Refractivity: 70.8345 cm^3
• Polarizability: 25.960623 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%