N-(1-phenylethyl)cyclohexanamine hydrochloride

• ChemBase ID: 13490
• Molecular Formular: C14H22ClN
• Molecular Mass: 239.78418
• Monoisotopic Mass: 239.14407739
• SMILES: c1cccc(c1)C(NC1CCCCC1)C.Cl
• Canonical SMILES: CC(c1ccccc1)NC1CCCCC1.Cl
• InChI: InChI=1S/C14H21N.ClH/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14;/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3;1H
• InChIKey: XMFZUZSSZIYEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)cyclohexanamine hydrochloride
• IUPAC Traditional name: N-(1-phenylethyl)cyclohexanamine hydrochloride
• Synonyms: Cyclohexyl-(1-phenyl-ethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD01935764
• PubChem SID: 160976797
• PubChem CID: 2729905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5202084
• LogD (pH = 7.4): 1.0791446
• Log P: 3.74744
• Molar Refractivity: 64.739 cm^3
• Polarizability: 25.931797 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false