N-(2-aminoethyl)-2,2-dimethylpropanamide hydrochloride

• ChemBase ID: 266967
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(C(C)(C)C)NCCN.Cl
• Canonical SMILES: NCCNC(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-7(2,3)6(10)9-5-4-8;/h4-5,8H2,1-3H3,(H,9,10);1H
• InChIKey: USLAMOPEZCCWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,2-dimethylpropanamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2,2-dimethylpropanamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2,2-dimethylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD16040107
• PubChem SID: 164322877
• PubChem CID: 47002886

CALCULATED PROPERTIES

• Acid pKa: 16.324078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.745865
• LogD (pH = 7.4): -1.5521715
• Log P: 0.19594036
• Molar Refractivity: 41.0148 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%