[(3,4-dichlorophenyl)methyl][2-(dimethylamino)-3-methylbutyl]amine

• ChemBase ID: 263810
• Molecular Formular: C14H22Cl2N2
• Molecular Mass: 289.24388
• Monoisotopic Mass: 288.11600407
• SMILES: c1(c(ccc(c1)CNCC(N(C)C)C(C)C)Cl)Cl
• Canonical SMILES: CC(C(N(C)C)CNCc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C14H22Cl2N2/c1-10(2)14(18(3)4)9-17-8-11-5-6-12(15)13(16)7-11/h5-7,10,14,17H,8-9H2,1-4H3
• InChIKey: IWSCGDKRPZIJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)methyl][2-(dimethylamino)-3-methylbutyl]amine
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl][2-(dimethylamino)-3-methylbutyl]amine
• Synonyms: [(3,4-dichlorophenyl)methyl][2-(dimethylamino)-3-methylbutyl]amine

Database IDs

• MDL Number: MFCD11117609
• PubChem SID: 164319720
• PubChem CID: 43098080

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3987419
• LogD (pH = 7.4): 1.8191594
• Log P: 4.062399
• Molar Refractivity: 80.3491 cm^3
• Polarizability: 31.865297 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.433

Product Information

• Purity: 95%