3,5-dichloro-N-propylaniline

• ChemBase ID: 35605
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: c1(cc(cc(c1)Cl)Cl)NCCC
• Canonical SMILES: CCCNc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H11Cl2N/c1-2-3-12-9-5-7(10)4-8(11)6-9/h4-6,12H,2-3H2,1H3
• InChIKey: OCQKLLNZTLAQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-propylaniline
• IUPAC Traditional name: 3,5-dichloro-N-propylaniline
• Synonyms: N-(3,5-Dichlorophenyl)-N-propylamine

Database IDs

• MDL Number: MFCD03210931
• PubChem SID: 160998912
• PubChem CID: 20407001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5202532
• LogD (pH = 7.4): 3.5332751
• Log P: 3.5334437
• Molar Refractivity: 55.134 cm^3
• Polarizability: 20.736315 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