N-methyl-4-phenylcyclohexan-1-amine hydrochloride

• ChemBase ID: 259416
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: C1(c2ccccc2)CCC(NC)CC1.Cl
• Canonical SMILES: CNC1CCC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-6,12-14H,7-10H2,1H3;1H
• InChIKey: ZKXSMYAYKBRJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-phenylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N-methyl-4-phenylcyclohexan-1-amine hydrochloride
• Synonyms: N-methyl-4-phenylcyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11858043
• PubChem SID: 164315326
• PubChem CID: 45791422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21005218
• LogD (pH = 7.4): 0.05793821
• Log P: 3.0272152
• Molar Refractivity: 60.3512 cm^3
• Polarizability: 24.006342 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%