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

• ChemBase ID: 49776
• Molecular Formular: C8H21Cl2N3O
• Molecular Mass: 246.17784
• Monoisotopic Mass: 245.10616767
• SMILES: C(=O)(NCCCN(C)C)CNC.Cl.Cl
• Canonical SMILES: CNCC(=O)NCCCN(C)C.Cl.Cl
• InChI: InChI=1S/C8H19N3O.2ClH/c1-9-7-8(12)10-5-4-6-11(2)3;;/h9H,4-7H2,1-3H3,(H,10,12);2*1H
• InChIKey: AFSDUHLLLPVGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562673
• PubChem SID: 162054539
• PubChem CID: 53410785

CALCULATED PROPERTIES

• Acid pKa: 16.192253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.5145946
• LogD (pH = 7.4): -4.526943
• Log P: -1.2195574
• Molar Refractivity: 50.3814 cm^3
• Polarizability: 19.725441 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false