N,2,6-trimethylcyclohexan-1-amine hydrochloride

• ChemBase ID: 272379
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: C1(C(CCCC1C)C)NC.Cl
• Canonical SMILES: CNC1C(C)CCCC1C.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-7-5-4-6-8(2)9(7)10-3;/h7-10H,4-6H2,1-3H3;1H
• InChIKey: FCDQHOLYUCURMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,6-trimethylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N,2,6-trimethylcyclohexan-1-amine hydrochloride
• Synonyms: N,2,6-trimethylcyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18380668
• PubChem SID: 164328289
• PubChem CID: 50988523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.90322757
• LogD (pH = 7.4): -0.74419606
• Log P: 2.3363378
• Molar Refractivity: 44.6508 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%