{2-[(benzylamino)methyl]phenyl}methanol hydrochloride

• ChemBase ID: 11351
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(c(CO)cccc1)CNCc1ccccc1.Cl
• Canonical SMILES: OCc1ccccc1CNCc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c17-12-15-9-5-4-8-14(15)11-16-10-13-6-2-1-3-7-13;/h1-9,16-17H,10-12H2;1H
• InChIKey: AFEAYJZKYIUNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(benzylamino)methyl]phenyl}methanol hydrochloride
• IUPAC Traditional name: {2-[(benzylamino)methyl]phenyl}methanol hydrochloride
• Synonyms: [2-(Benzylamino-methyl)-phenyl]-methanol hydrochloride

Database IDs

• CAS Number: 39976-19-7
• MDL Number: MFCD03109889
• PubChem SID: 160974658
• PubChem CID: 6603186

CALCULATED PROPERTIES

• Acid pKa: 14.946565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46020913
• LogD (pH = 7.4): 1.118138
• Log P: 2.488718
• Molar Refractivity: 70.7345 cm^3
• Polarizability: 27.634554 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false