methyl 3-{[(3-methylphenyl)methyl]amino}propanoate

• ChemBase ID: 281299
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(CCNCc1cc(ccc1)C)OC
• Canonical SMILES: COC(=O)CCNCc1cccc(c1)C
• InChI: InChI=1S/C12H17NO2/c1-10-4-3-5-11(8-10)9-13-7-6-12(14)15-2/h3-5,8,13H,6-7,9H2,1-2H3
• InChIKey: AUAJYZGIRGATDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3-methylphenyl)methyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[(3-methylphenyl)methyl]amino}propanoate
• Synonyms: methyl 3-[(3-methylbenzyl)amino]propanoate

Database IDs

• MDL Number: MFCD11177592
• PubChem SID: 180666830
• PubChem CID: 39872002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.167455
• LogD (pH = 7.4): 0.24261345
• Log P: 1.9059061
• Molar Refractivity: 59.9003 cm^3
• Polarizability: 23.58846 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%