1-benzofuran-2-yl(phenyl)methanamine hydrochloride

• ChemBase ID: 252231
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: c1(oc2c(c1)cccc2)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1cc2c(o1)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C15H13NO.ClH/c16-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)17-14;/h1-10,15H,16H2;1H
• InChIKey: NMEZLAOJMVUUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-yl(phenyl)methanamine hydrochloride
• IUPAC Traditional name: 1-benzofuran-2-yl(phenyl)methanamine hydrochloride
• Synonyms: 1-(1-benzofuran-2-yl)-1-phenylmethanamine hydrochloride

Database IDs

• CAS Number: 109194-12-9
• MDL Number: MFCD08245282
• PubChem SID: 164308141
• PubChem CID: 16297685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.89669573
• LogD (pH = 7.4): 2.5435252
• Log P: 2.962379
• Molar Refractivity: 67.5328 cm^3
• Polarizability: 27.765566 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%
• Salt Data: HCl