3-(azepane-1-carbonyl)-4-chloroaniline

• ChemBase ID: 121218
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: c1(C(=O)N2CCCCCC2)c(ccc(c1)N)Cl
• Canonical SMILES: O=C(c1cc(N)ccc1Cl)N1CCCCCC1
• InChI: InChI=1S/C13H17ClN2O/c14-12-6-5-10(15)9-11(12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
• InChIKey: FXWYJKNOXQUFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-4-chloroaniline
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-4-chloroaniline
• Synonyms: (5-amino-2-chlorophenyl)(azepan-1-yl)methanone

Database IDs

• PubChem SID: 162215571
• PubChem CID: 16776334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3405244
• LogD (pH = 7.4): 2.3412821
• Log P: 2.3412917
• Molar Refractivity: 71.178 cm^3
• Polarizability: 26.501066 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true