ethyl 2-{[(4-methylphenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 264439
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(OCC)CNCc1ccc(cc1)C.Cl
• Canonical SMILES: CCOC(=O)CNCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-15-12(14)9-13-8-11-6-4-10(2)5-7-11;/h4-7,13H,3,8-9H2,1-2H3;1H
• InChIKey: BDYLXFUWTZERAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(4-methylphenyl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: ethyl 2-{[(4-methylphenyl)methyl]amino}acetate hydrochloride
• Synonyms: ethyl 2-{[(4-methylphenyl)methyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD13368220
• PubChem SID: 164320349
• PubChem CID: 24195402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4483001
• LogD (pH = 7.4): 2.010743
• Log P: 2.0257013
• Molar Refractivity: 59.9495 cm^3
• Polarizability: 23.588423 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%