2-amino-N-[2-(dimethylamino)ethyl]propanamide dihydrochloride

• ChemBase ID: 49593
• Molecular Formular: C7H19Cl2N3O
• Molecular Mass: 232.15126
• Monoisotopic Mass: 231.0905176
• SMILES: C(=O)(NCCN(C)C)C(N)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)C(N)C)C.Cl.Cl
• InChI: InChI=1S/C7H17N3O.2ClH/c1-6(8)7(11)9-4-5-10(2)3;;/h6H,4-5,8H2,1-3H3,(H,9,11);2*1H
• InChIKey: GBTAPRQVUBJCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(dimethylamino)ethyl]propanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-[2-(dimethylamino)ethyl]propanamide dihydrochloride
• Synonyms: 2-Amino-N-[2-(dimethylamino)ethyl]propanamide dihydrochloride

Database IDs

• MDL Number: MFCD13562560
• PubChem SID: 162054356
• PubChem CID: 56832116

CALCULATED PROPERTIES

• Acid pKa: 16.05913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.6856246
• LogD (pH = 7.4): -3.3098228
• Log P: -1.1433333
• Molar Refractivity: 45.2353 cm^3
• Polarizability: 17.88486 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false