3-chloro-N-propylaniline

• ChemBase ID: 35600
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1c(NCCC)cccc1Cl
• Canonical SMILES: CCCNc1cccc(c1)Cl
• InChI: InChI=1S/C9H12ClN/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7,11H,2,6H2,1H3
• InChIKey: PUAWLYFOEYNUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-propylaniline
• IUPAC Traditional name: 3-chloro-N-propylaniline
• Synonyms: N-(3-Chlorophenyl)-N-propylamine

Database IDs

• MDL Number: MFCD11144460
• PubChem SID: 160998907
• PubChem CID: 18322275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.888816
• LogD (pH = 7.4): 2.9288635
• Log P: 2.929399
• Molar Refractivity: 50.3292 cm^3
• Polarizability: 18.853388 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