[(2,4-dichlorophenyl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 29138
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: c1(c(ccc(c1)Cl)CNCc1occc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNCc1ccco1
• InChI: InChI=1S/C12H11Cl2NO/c13-10-4-3-9(12(14)6-10)7-15-8-11-2-1-5-16-11/h1-6,15H,7-8H2
• InChIKey: CVFILWUATHTGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dichlorophenyl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(2,4-dichlorophenyl)methyl](furan-2-ylmethyl)amine
• Synonyms: (2,4-Dichlorophenyl)-N-(2-furylmethyl)methanamine

Database IDs

• MDL Number: MFCD05237185
• PubChem SID: 160992445
• PubChem CID: 1088850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8992075
• LogD (pH = 7.4): 3.3394542
• Log P: 3.5244038
• Molar Refractivity: 65.9191 cm^3
• Polarizability: 25.741873 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false