1,4-dimethylcyclohexan-1-amine hydrochloride

• ChemBase ID: 267045
• Molecular Formular: C8H18ClN
• Molecular Mass: 163.68822
• Monoisotopic Mass: 163.11277726
• SMILES: C1(N)(CCC(CC1)C)C.Cl
• Canonical SMILES: CC1CCC(CC1)(C)N.Cl
• InChI: InChI=1S/C8H17N.ClH/c1-7-3-5-8(2,9)6-4-7;/h7H,3-6,9H2,1-2H3;1H
• InChIKey: ZKHDSJPVJCBZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 1,4-dimethylcyclohexan-1-amine hydrochloride
• Synonyms: 1,4-dimethylcyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16040119
• PubChem SID: 164322955
• PubChem CID: 47002913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2887352
• LogD (pH = 7.4): -1.1025977
• Log P: 1.7414074
• Molar Refractivity: 40.1198 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%