methyl 3-(benzylamino)-2-methylpropanoate

• ChemBase ID: 84697
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O=C(C(CNCc1ccccc1)C)OC
• Canonical SMILES: COC(=O)C(CNCc1ccccc1)C
• InChI: InChI=1S/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
• InChIKey: AMFQVMBTZNGVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzylamino)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(benzylamino)-2-methylpropanoate
• Synonyms: methyl 3-(benzylamino)-2-methylpropanoate

Database IDs

• CAS Number: 4010-62-2
• MDL Number: MFCD00757021
• PubChem SID: 162071813
• PubChem CID: 97781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1779008
• LogD (pH = 7.4): 0.14011924
• Log P: 1.935471
• Molar Refractivity: 59.4336 cm^3
• Polarizability: 23.666656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%; TECH