4-phenylcyclohexan-1-amine

• ChemBase ID: 24821
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C1(c2ccccc2)CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2
• InChIKey: SJISCEAZUHNOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylcyclohexan-1-amine
• IUPAC Traditional name: 4-phenylcyclohexan-1-amine
• Synonyms: 4-Phenylcyclohexanamine; 4-PHENYL-CYCLOHEXYLAMINE

Database IDs

• CAS Number: 19992-45-1
• MDL Number: MFCD00130038
• PubChem SID: 160988128
• PubChem CID: 29897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4333022
• LogD (pH = 7.4): -0.14793228
• Log P: 2.5946348
• Molar Refractivity: 55.5766 cm^3
• Polarizability: 22.1593 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.775

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%