4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline

• ChemBase ID: 229455
• Molecular Formular: C20H26N2
• Molecular Mass: 294.43384
• Monoisotopic Mass: 294.20959884
• SMILES: C1(c2cc(c(cc2)N)C)(c2cc(c(cc2)N)C)CCCCC1
• Canonical SMILES: Nc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)N
• InChI: InChI=1S/C20H26N2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13H,3-5,10-11,21-22H2,1-2H3
• InChIKey: CGEPGDQNCRDJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline
• IUPAC Traditional name: 4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline
• Synonyms: 4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylphenylamine

Database IDs

• CAS Number: 6442-08-6
• MDL Number: MFCD00035859
• PubChem SID: 164285365
• PubChem CID: 80920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8433466
• LogD (pH = 7.4): 4.890453
• Log P: 4.891077
• Molar Refractivity: 106.7973 cm^3
• Polarizability: 36.031578 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 4.764

Product Information

• Purity: 95%