4-(azepane-1-carbonyl)aniline

• ChemBase ID: 21482
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCCCCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCCCCC1
• InChI: InChI=1S/C13H18N2O/c14-12-7-5-11(6-8-12)13(16)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10,14H2
• InChIKey: OOOXUISFYMTSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)aniline
• IUPAC Traditional name: 4-(azepane-1-carbonyl)aniline
• Synonyms: 4-(azepan-1-ylcarbonyl)aniline; (4-Aminophenyl)(1-azepanyl)methanone; (4-aminophenyl)(azepan-1-yl)methanone

Database IDs

• CAS Number: 5157-66-4
• MDL Number: MFCD05022433
• PubChem SID: 160984789
• PubChem CID: 4090532

CALCULATED PROPERTIES

• Log P: 1.7372471
• Molar Refractivity: 66.3732 cm^3
• Polarizability: 24.618025 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7335321
• LogD (pH = 7.4): 1.7372001

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.642

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%