N-(2-aminoethyl)-2-methylpropanamide

• ChemBase ID: 251432
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(=O)(NCCN)C(C)C
• Canonical SMILES: NCCNC(=O)C(C)C
• InChI: InChI=1S/C6H14N2O/c1-5(2)6(9)8-4-3-7/h5H,3-4,7H2,1-2H3,(H,8,9)
• InChIKey: KMFVUBFMFJOFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-methylpropanamide
• IUPAC Traditional name: N-(2-aminoethyl)-2-methylpropanamide
• Synonyms: N-(2-aminoethyl)-2-methylpropanamide

Database IDs

• CAS Number: 53673-16-8
• MDL Number: MFCD09040339
• PubChem SID: 164307342
• PubChem CID: 12681828

CALCULATED PROPERTIES

• Acid pKa: 16.332151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3018801
• LogD (pH = 7.4): -2.1081908
• Log P: -0.36007395
• Molar Refractivity: 36.5138 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%