{[5-(4-chlorophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 244420
• Molecular Formular: C12H13Cl2NO
• Molecular Mass: 258.14372
• Monoisotopic Mass: 257.0374194
• SMILES: c1(oc(cc1)CNC)c1ccc(cc1)Cl.Cl
• Canonical SMILES: CNCc1ccc(o1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H12ClNO.ClH/c1-14-8-11-6-7-12(15-11)9-2-4-10(13)5-3-9;/h2-7,14H,8H2,1H3;1H
• InChIKey: XGZRFLUKQPSHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-chlorophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[5-(4-chlorophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride
• Synonyms: N-{[5-(4-chlorophenyl)-2-furyl]methyl}-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD07170081
• PubChem SID: 164300330
• PubChem CID: 16247268

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.117553174
• LogD (pH = 7.4): 1.5141835
• Log P: 2.7631125
• Molar Refractivity: 61.5154 cm^3
• Polarizability: 25.22621 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%
• Salt Data: HCl