N-(2-chloroethyl)cyclohexanamine hydrochloride

• ChemBase ID: 275079
• Molecular Formular: C8H17Cl2N
• Molecular Mass: 198.13328
• Monoisotopic Mass: 197.07380491
• SMILES: N(C1CCCCC1)CCCl.Cl
• Canonical SMILES: ClCCNC1CCCCC1.Cl
• InChI: InChI=1S/C8H16ClN.ClH/c9-6-7-10-8-4-2-1-3-5-8;/h8,10H,1-7H2;1H
• InChIKey: HDGFPODNOGMHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)cyclohexanamine hydrochloride
• IUPAC Traditional name: N-(2-chloroethyl)cyclohexanamine hydrochloride
• Synonyms: N-(2-chloroethyl)cyclohexanamine hydrochloride

Database IDs

• MDL Number: MFCD18839086
• PubChem SID: 164330989
• PubChem CID: 13756691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9168413
• LogD (pH = 7.4): 0.09015373
• Log P: 2.270882
• Molar Refractivity: 45.0509 cm^3
• Polarizability: 18.07615 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%