methyl 3-[(2-methylpropyl)amino]propanoate

• ChemBase ID: 260275
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(CCNCC(C)C)OC
• Canonical SMILES: COC(=O)CCNCC(C)C
• InChI: InChI=1S/C8H17NO2/c1-7(2)6-9-5-4-8(10)11-3/h7,9H,4-6H2,1-3H3
• InChIKey: QLXUBTFTMFEBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methylpropyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(2-methylpropyl)amino]propanoate
• Synonyms: methyl 3-[(2-methylpropyl)amino]propanoate

Database IDs

• MDL Number: MFCD01475815
• PubChem SID: 164316185
• PubChem CID: 43087273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3048565
• LogD (pH = 7.4): -1.5764827
• Log P: 0.91231483
• Molar Refractivity: 43.9907 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%