1-N-cyclohexyl-1-N,3-dimethylbenzene-1,4-diamine

• ChemBase ID: 47882
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: c1(N(C2CCCCC2)C)cc(c(cc1)N)C
• Canonical SMILES: CN(c1ccc(c(c1)C)N)C1CCCCC1
• InChI: InChI=1S/C14H22N2/c1-11-10-13(8-9-14(11)15)16(2)12-6-4-3-5-7-12/h8-10,12H,3-7,15H2,1-2H3
• InChIKey: SMTQTCYSXNWTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N,3-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-1-N,3-dimethylbenzene-1,4-diamine
• Synonyms: N-4-Cyclohexyl-N-4,2-dimethyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD12169085
• PubChem SID: 162052645
• PubChem CID: 43384870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6137818
• LogD (pH = 7.4): 3.2206416
• Log P: 3.5650556
• Molar Refractivity: 71.2424 cm^3
• Polarizability: 26.56188 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