1-N-cyclohexyl-1-N-ethylbenzene-1,2-diamine

• ChemBase ID: 47599
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N(c1c(N)cccc1)(C1CCCCC1)CC
• Canonical SMILES: CCN(c1ccccc1N)C1CCCCC1
• InChI: InChI=1S/C14H22N2/c1-2-16(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15/h6-7,10-12H,2-5,8-9,15H2,1H3
• InChIKey: XHINSVQNNRWSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N-ethylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-1-N-ethylbenzene-1,2-diamine
• Synonyms: N~1~-cyclohexyl-N~1~-ethyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09730218
• PubChem SID: 162052362
• PubChem CID: 16783506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9978259
• LogD (pH = 7.4): 3.399907
• Log P: 3.4084423
• Molar Refractivity: 70.9498 cm^3
• Polarizability: 26.643421 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