2-amino-N-[3-(dimethylamino)propyl]acetamide dihydrochloride

• ChemBase ID: 49774
• Molecular Formular: C7H19Cl2N3O
• Molecular Mass: 232.15126
• Monoisotopic Mass: 231.0905176
• SMILES: C(=O)(NCCCN(C)C)CN.Cl.Cl
• Canonical SMILES: NCC(=O)NCCCN(C)C.Cl.Cl
• InChI: InChI=1S/C7H17N3O.2ClH/c1-10(2)5-3-4-9-7(11)6-8;;/h3-6,8H2,1-2H3,(H,9,11);2*1H
• InChIKey: SNTDAQDAVAEFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(dimethylamino)propyl]acetamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-[3-(dimethylamino)propyl]acetamide dihydrochloride
• Synonyms: 2-Amino-N-[3-(dimethylamino)propyl]acetamide dihydrochloride

Database IDs

• MDL Number: MFCD13562671
• PubChem SID: 162054537
• PubChem CID: 56832169

CALCULATED PROPERTIES

• Acid pKa: 16.15872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.4690394
• LogD (pH = 7.4): -4.354679
• Log P: -1.6521379
• Molar Refractivity: 45.6068 cm^3
• Polarizability: 17.88486 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false