[(2-chlorophenyl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 13175
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1ccc(c(c1)CNCc1ccco1)Cl
• Canonical SMILES: Clc1ccccc1CNCc1ccco1
• InChI: InChI=1S/C12H12ClNO/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11/h1-7,14H,8-9H2
• InChIKey: PAUGPUKAWMVYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](furan-2-ylmethyl)amine
• Synonyms: (2-Chloro-benzyl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD00480073
• PubChem SID: 160976482
• PubChem CID: 1074983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1950895
• LogD (pH = 7.4): 2.6960561
• Log P: 2.9203591
• Molar Refractivity: 61.1143 cm^3
• Polarizability: 23.853174 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