N,3-dimethylcyclohexan-1-amine hydrochloride

• ChemBase ID: 256135
• Molecular Formular: C8H18ClN
• Molecular Mass: 163.68822
• Monoisotopic Mass: 163.11277726
• SMILES: N(C1CC(CCC1)C)C.Cl
• Canonical SMILES: CNC1CCCC(C1)C.Cl
• InChI: InChI=1S/C8H17N.ClH/c1-7-4-3-5-8(6-7)9-2;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: AIQOLFRXKSYEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N,3-dimethylcyclohexan-1-amine hydrochloride
• Synonyms: N,3-dimethylcyclohexanamine hydrochloride

Database IDs

• CAS Number: 854427-44-4
• MDL Number: MFCD10686771
• PubChem SID: 164312045
• PubChem CID: 45286057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3438662
• LogD (pH = 7.4): -1.0762985
• Log P: 1.8934112
• Molar Refractivity: 40.2562 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%