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

• ChemBase ID: 49775
• Molecular Formular: C8H21Cl2N3O
• Molecular Mass: 246.17784
• Monoisotopic Mass: 245.10616767
• SMILES: C(=O)(NCCCN(C)C)C(N)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)C(N)C)C.Cl.Cl
• InChI: InChI=1S/C8H19N3O.2ClH/c1-7(9)8(12)10-5-4-6-11(2)3;;/h7H,4-6,9H2,1-3H3,(H,10,12);2*1H
• InChIKey: QAQAOQXGAHHCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562672
• PubChem SID: 162054538
• PubChem CID: 56832170

CALCULATED PROPERTIES

• Acid pKa: 16.143318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.061554
• LogD (pH = 7.4): -4.003047
• Log P: -1.0833735
• Molar Refractivity: 50.1007 cm^3
• Polarizability: 19.725441 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