2-methyl-N-[2-(methylamino)ethyl]propanamide hydrochloride

• ChemBase ID: 244943
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NCCNC)C(C)C.Cl
• Canonical SMILES: CNCCNC(=O)C(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-6(2)7(10)9-5-4-8-3;/h6,8H,4-5H2,1-3H3,(H,9,10);1H
• InChIKey: BMIJDEDKEWYMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(methylamino)ethyl]propanamide hydrochloride
• IUPAC Traditional name: 2-methyl-N-[2-(methylamino)ethyl]propanamide hydrochloride
• Synonyms: 2-methyl-N-[2-(methylamino)ethyl]propanamide hydrochloride

Database IDs

• MDL Number: MFCD22741282
• PubChem SID: 164300853
• PubChem CID: 71757626

CALCULATED PROPERTIES

• Acid pKa: 16.374666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1105423
• LogD (pH = 7.4): -2.0733774
• Log P: 0.07250645
• Molar Refractivity: 41.2884 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.188

Product Information

• Purity: 95%