methyl 2-(propylamino)acetate

• ChemBase ID: 257494
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(OC)CNCCC
• Canonical SMILES: CCCNCC(=O)OC
• InChI: InChI=1S/C6H13NO2/c1-3-4-7-5-6(8)9-2/h7H,3-5H2,1-2H3
• InChIKey: QBMDDFSROMFCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(propylamino)acetate
• IUPAC Traditional name: methyl 2-(propylamino)acetate
• Synonyms: methyl (propylamino)acetate

Database IDs

• MDL Number: MFCD11505458
• PubChem SID: 164313404
• PubChem CID: 21707964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8970495
• LogD (pH = 7.4): 0.23405345
• Log P: 0.31032923
• Molar Refractivity: 34.8197 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%