1-phenylcyclohexan-1-amine

• ChemBase ID: 1299
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: NC1(CCCCC1)c1ccccc1
• Canonical SMILES: NC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
• InChIKey: RGZGRPPQZUQUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclohexan-1-amine
• IUPAC Traditional name: 1-phenylcyclohexylamine
• Synonyms: 1-Phenylcyclohexylamine; 1-phenylcyclohexan-1-amine

Database IDs

• CAS Number: 2201-24-3
• MDL Number: MFCD00871835
• PubChem SID: 160964759; 46506337
• PubChem CID: 31862

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19801153
• LogD (pH = 7.4): 0.3227234
• Log P: 2.8220534
• Molar Refractivity: 55.4352 cm^3
• Polarizability: 22.237206 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.87
• LOG S: -3.49
• Solubility (Water): 5.73e-02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%

DETAILS

DrugBank - DB01506

Drug information: illicit; experimental