[(3,4-dichlorophenyl)methyl](propan-2-yl)amine

• ChemBase ID: 261111
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: c1(c(ccc(c1)CNC(C)C)Cl)Cl
• Canonical SMILES: CC(NCc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C10H13Cl2N/c1-7(2)13-6-8-3-4-9(11)10(12)5-8/h3-5,7,13H,6H2,1-2H3
• InChIKey: GOHUXVZHCOOEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl](isopropyl)amine
• Synonyms: [(3,4-dichlorophenyl)methyl](propan-2-yl)amine

Database IDs

• MDL Number: MFCD08757642
• PubChem SID: 164317021
• PubChem CID: 17156247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33394545
• LogD (pH = 7.4): 1.3946741
• Log P: 3.513067
• Molar Refractivity: 58.083 cm^3
• Polarizability: 22.975157 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%