1-(2,4-dichlorophenyl)butan-2-amine

• ChemBase ID: 272496
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: c1(c(CC(N)CC)ccc(c1)Cl)Cl
• Canonical SMILES: CCC(Cc1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C10H13Cl2N/c1-2-9(13)5-7-3-4-8(11)6-10(7)12/h3-4,6,9H,2,5,13H2,1H3
• InChIKey: MXSWGTIGKBARQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11937066
• PubChem SID: 164328406
• PubChem CID: 43566012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.51795286
• LogD (pH = 7.4): 1.1051174
• Log P: 3.5348623
• Molar Refractivity: 57.8388 cm^3
• Polarizability: 22.870972 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.697

Product Information

• Purity: 95%