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

• ChemBase ID: 47621
• Molecular Formular: C14H15ClN2
• Molecular Mass: 246.7353
• Monoisotopic Mass: 246.09237617
• SMILES: N(c1c(N)cccc1Cl)(Cc1ccccc1)C
• Canonical SMILES: CN(c1c(N)cccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C14H15ClN2/c1-17(10-11-6-3-2-4-7-11)14-12(15)8-5-9-13(14)16/h2-9H,10,16H2,1H3
• InChIKey: FDIPCKWHQGAVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-6-chloro-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-6-chloro-1-N-methylbenzene-1,2-diamine
• Synonyms: N~2~-benzyl-3-chloro-N~2~-methyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09814190
• PubChem SID: 162052384
• PubChem CID: 18070927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5775604
• LogD (pH = 7.4): 3.5808396
• Log P: 3.5808816
• Molar Refractivity: 74.6044 cm^3
• Polarizability: 27.755522 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