methyl 3-[benzyl(methyl)amino]propanoate

• ChemBase ID: 123881
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(CCN(Cc1ccccc1)C)OC
• Canonical SMILES: COC(=O)CCN(Cc1ccccc1)C
• InChI: InChI=1S/C12H17NO2/c1-13(9-8-12(14)15-2)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: KFBMLSVBKSZULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[benzyl(methyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[benzyl(methyl)amino]propanoate
• Synonyms: methyl 3-(benzyl(methyl)amino)propanoate

Database IDs

• PubChem SID: 162218234
• PubChem CID: 824679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3011854
• LogD (pH = 7.4): 0.37987456
• Log P: 1.7755327
• Molar Refractivity: 60.1538 cm^3
• Polarizability: 23.666626 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true