3-(azepane-1-carbonyl)aniline

• ChemBase ID: 23350
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCCCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C13H18N2O/c14-12-7-5-6-11(10-12)13(16)15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,14H2
• InChIKey: HYPNOUVIFRUUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)aniline
• IUPAC Traditional name: 3-(azepane-1-carbonyl)aniline
• Synonyms: 3-(azepan-1-ylcarbonyl)aniline; (3-Aminophenyl)(1-azepanyl)methanone; (3-aminophenyl)(azepan-1-yl)methanone

Database IDs

• CAS Number: 401646-91-1
• MDL Number: MFCD08097472
• PubChem SID: 160986657
• PubChem CID: 16476306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7344998
• LogD (pH = 7.4): 1.7372124
• Log P: 1.7372471
• Molar Refractivity: 66.3732 cm^3
• Polarizability: 24.61887 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false