6-chloro-1-N-cyclohexyl-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 47619
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: c1(N(C2CCCCC2)C)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1N(C1CCCCC1)C)Cl
• InChI: InChI=1S/C13H19ClN2/c1-16(10-6-3-2-4-7-10)13-11(14)8-5-9-12(13)15/h5,8-10H,2-4,6-7,15H2,1H3
• InChIKey: ZUFGFAHIODDLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N-cyclohexyl-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N-cyclohexyl-1-N-methylbenzene-1,2-diamine
• Synonyms: N-(2-Amino-6-chlorophenyl)-N-cyclohexyl-N-methylamine

Database IDs

• MDL Number: MFCD11156648
• PubChem SID: 162052382
• PubChem CID: 28605512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6516871
• LogD (pH = 7.4): 3.6556284
• Log P: 3.655679
• Molar Refractivity: 71.006 cm^3
• Polarizability: 26.635826 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