1-N-cyclohexylbenzene-1,2-diamine

• ChemBase ID: 243454
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N(c1c(N)cccc1)C1CCCCC1
• Canonical SMILES: Nc1ccccc1NC1CCCCC1
• InChI: InChI=1S/C12H18N2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7,13H2
• InChIKey: YQACKMXMLJSWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-cyclohexylbenzene-1,2-diamine
• Synonyms: N-(2-aminophenyl)-N-cyclohexylamine

Database IDs

• CAS Number: 74628-31-2
• MDL Number: MFCD01120262
• PubChem SID: 164299364
• PubChem CID: 1517328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2078485
• LogD (pH = 7.4): 2.4130075
• Log P: 2.4163685
• Molar Refractivity: 61.9664 cm^3
• Polarizability: 22.951805 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%