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

• ChemBase ID: 47627
• Molecular Formular: C15H17ClN2
• Molecular Mass: 260.76188
• Monoisotopic Mass: 260.10802623
• SMILES: N(c1c(N)cccc1Cl)(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1c(N)cccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C15H17ClN2/c1-2-18(11-12-7-4-3-5-8-12)15-13(16)9-6-10-14(15)17/h3-10H,2,11,17H2,1H3
• InChIKey: NYIHGJNGUISJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11195375
• PubChem SID: 162052390
• PubChem CID: 28983511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9343114
• LogD (pH = 7.4): 3.9376469
• Log P: 3.9376895
• Molar Refractivity: 79.353 cm^3
• Polarizability: 29.599953 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false