3-(2,4-dichlorophenyl)propan-1-amine

• ChemBase ID: 285841
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: c1(cc(ccc1CCCN)Cl)Cl
• Canonical SMILES: NCCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H11Cl2N/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6H,1-2,5,12H2
• InChIKey: TYLNWUPRLIORDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)propan-1-amine
• Synonyms: 3-(2,4-dichlorophenyl)propan-1-amine

Database IDs

• CAS Number: 147498-88-2
• MDL Number: MFCD07374090
• PubChem SID: 180671372
• PubChem CID: 19797638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.020344768
• LogD (pH = 7.4): 0.54281926
• Log P: 3.0403335
• Molar Refractivity: 53.497 cm^3
• Polarizability: 21.03296 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.238

Product Information

• Purity: 95%; 98%