1-N-cyclohexyl-1-N-ethyl-4-methylbenzene-1,2-diamine

• ChemBase ID: 47703
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: c1(N(C2CCCCC2)CC)c(cc(cc1)C)N
• Canonical SMILES: CCN(c1ccc(cc1N)C)C1CCCCC1
• InChI: InChI=1S/C15H24N2/c1-3-17(13-7-5-4-6-8-13)15-10-9-12(2)11-14(15)16/h9-11,13H,3-8,16H2,1-2H3
• InChIKey: JCYBDABUFZACAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N-ethyl-4-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-1-N-ethyl-4-methylbenzene-1,2-diamine
• Synonyms: N~1~-Cyclohexyl-N~1~-ethyl-4-methyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD11645443
• PubChem SID: 162052466
• PubChem CID: 43349386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2085924
• LogD (pH = 7.4): 3.8995721
• Log P: 3.9218636
• Molar Refractivity: 75.991 cm^3
• Polarizability: 28.4088 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false