methyl 3-[(3-chlorophenyl)amino]propanoate

• ChemBase ID: 124845
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(CCNc1cc(Cl)ccc1)OC
• Canonical SMILES: COC(=O)CCNc1cccc(c1)Cl
• InChI: InChI=1S/C10H12ClNO2/c1-14-10(13)5-6-12-9-4-2-3-8(11)7-9/h2-4,7,12H,5-6H2,1H3
• InChIKey: XPIGGVNFTOYVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219198
• PubChem CID: 13102728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8892547
• LogD (pH = 7.4): 1.9106786
• Log P: 1.9109588
• Molar Refractivity: 56.6097 cm^3
• Polarizability: 21.490267 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true