methyl 3-(benzylamino)propanoate hydrochloride

• ChemBase ID: 253705
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CCNCc1ccccc1)OC.Cl
• Canonical SMILES: COC(=O)CCNCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-14-11(13)7-8-12-9-10-5-3-2-4-6-10;/h2-6,12H,7-9H2,1H3;1H
• InChIKey: RFNXPMHSULDJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzylamino)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(benzylamino)propanoate hydrochloride
• Synonyms: methyl 3-(benzylamino)propanoate hydrochloride

Database IDs

• MDL Number: MFCD00218254
• PubChem SID: 164309615
• PubChem CID: 17499422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6719377
• LogD (pH = 7.4): -0.24488205
• Log P: 1.3924848
• Molar Refractivity: 54.8591 cm^3
• Polarizability: 21.823347 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%
• Salt Data: HCl