[(3,4-dichlorophenyl)methyl](3-methylbutyl)amine

• ChemBase ID: 261616
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: c1(c(ccc(c1)CNCCC(C)C)Cl)Cl
• Canonical SMILES: CC(CCNCc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C12H17Cl2N/c1-9(2)5-6-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
• InChIKey: MGPARZLCQFPJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)methyl](3-methylbutyl)amine
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl](3-methylbutyl)amine
• Synonyms: [(3,4-dichlorophenyl)methyl](3-methylbutyl)amine

Database IDs

• MDL Number: MFCD09688600
• PubChem SID: 164317526
• PubChem CID: 17206875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1577141
• LogD (pH = 7.4): 2.1282647
• Log P: 4.350602
• Molar Refractivity: 67.3378 cm^3
• Polarizability: 26.655256 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.802

Product Information

• Purity: 95%