2-chloro-N-propylaniline

• ChemBase ID: 29384
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(c(Cl)cccc1)NCCC
• Canonical SMILES: CCCNc1ccccc1Cl
• InChI: InChI=1S/C9H12ClN/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,11H,2,7H2,1H3
• InChIKey: HKWGYBJTIFPBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propylaniline
• IUPAC Traditional name: 2-chloro-N-propylaniline
• Synonyms: N-(2-Chlorophenyl)-N-propylamine

Database IDs

• MDL Number: MFCD03210918
• PubChem SID: 160992691
• PubChem CID: 15178510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9202003
• LogD (pH = 7.4): 2.929282
• Log P: 2.929399
• Molar Refractivity: 50.3292 cm^3
• Polarizability: 18.856327 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false