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

• ChemBase ID: 47772
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N(c1ccc(N)cc1)(C1CCCCC1)C
• Canonical SMILES: CN(c1ccc(cc1)N)C1CCCCC1
• InChI: InChI=1S/C13H20N2/c1-15(12-5-3-2-4-6-12)13-9-7-11(14)8-10-13/h7-10,12H,2-6,14H2,1H3
• InChIKey: HRWISXKIRICFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93087-80-0
• MDL Number: MFCD07365103
• PubChem SID: 162052535
• PubChem CID: 16794502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.246069
• LogD (pH = 7.4): 2.785555
• Log P: 3.0516343
• Molar Refractivity: 66.2012 cm^3
• Polarizability: 24.795582 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false