benzyl 3-(aminomethyl)benzoate hydrochloride

• ChemBase ID: 269040
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: C(=O)(c1cc(CN)ccc1)OCc1ccccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H15NO2.ClH/c16-10-13-7-4-8-14(9-13)15(17)18-11-12-5-2-1-3-6-12;/h1-9H,10-11,16H2;1H
• InChIKey: PRZLLLIQMALKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(aminomethyl)benzoate hydrochloride
• IUPAC Traditional name: benzyl 3-(aminomethyl)benzoate hydrochloride
• Synonyms: benzyl 3-(aminomethyl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD16817479
• PubChem SID: 164324950
• PubChem CID: 50988700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12939243
• LogD (pH = 7.4): 1.0018516
• Log P: 2.8269644
• Molar Refractivity: 71.1693 cm^3
• Polarizability: 27.71346 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%