2-(azepan-1-yl)-5-chloroaniline hydrochloride

• ChemBase ID: 234312
• Molecular Formular: C12H18Cl2N2
• Molecular Mass: 261.19072
• Monoisotopic Mass: 260.08470395
• SMILES: c1(N2CCCCCC2)c(cc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(c(c1)N)N1CCCCCC1.Cl
• InChI: InChI=1S/C12H17ClN2.ClH/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15;/h5-6,9H,1-4,7-8,14H2;1H
• InChIKey: PEIHKWCBZDMCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-chloroaniline hydrochloride
• IUPAC Traditional name: 2-(azepan-1-yl)-5-chloroaniline hydrochloride
• Synonyms: 2-azepan-1-yl-5-chloroaniline hydrochloride

Database IDs

• MDL Number: MFCD07287372
• PubChem SID: 164290222
• PubChem CID: 16196692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0593724
• LogD (pH = 7.4): 3.1500552
• Log P: 3.151343
• Molar Refractivity: 66.7348 cm^3
• Polarizability: 24.778162 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.876

Product Information

• Purity: 95%
• Salt Data: HCl