N-(4-aminophenyl)azepane-1-carboxamide

• ChemBase ID: 266389
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(N1CCCCCC1)Nc1ccc(N)cc1
• Canonical SMILES: O=C(N1CCCCCC1)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O/c14-11-5-7-12(8-6-11)15-13(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10,14H2,(H,15,17)
• InChIKey: ILPXREVDYHLSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)azepane-1-carboxamide
• Synonyms: N-(4-aminophenyl)azepane-1-carboxamide

Database IDs

• MDL Number: MFCD12414521
• PubChem SID: 164322299
• PubChem CID: 43468910

CALCULATED PROPERTIES

• Acid pKa: 15.026277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7803895
• LogD (pH = 7.4): 1.7906393
• Log P: 1.7907716
• Molar Refractivity: 70.8345 cm^3
• Polarizability: 25.959429 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%