5-(azepane-1-carbonyl)-2-chloroaniline hydrochloride

• ChemBase ID: 121217
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: C(=O)(N1CCCCCC1)c1cc(c(cc1)Cl)N.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)N)Cl)N1CCCCCC1.Cl
• InChI: InChI=1S/C13H17ClN2O.ClH/c14-11-6-5-10(9-12(11)15)13(17)16-7-3-1-2-4-8-16;/h5-6,9H,1-4,7-8,15H2;1H
• InChIKey: JCWMCMZBQGZOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215570
• PubChem CID: 71308076

CALCULATED PROPERTIES

• Acid pKa: 19.934795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3411849
• LogD (pH = 7.4): 2.3412905
• Log P: 2.3412917
• Molar Refractivity: 71.178 cm^3
• Polarizability: 26.501461 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl