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

• ChemBase ID: 49777
• Molecular Formular: C8H21Cl2N3O
• Molecular Mass: 246.17784
• Monoisotopic Mass: 245.10616767
• SMILES: C(=O)(CCN)NCCCN(C)C.Cl.Cl
• Canonical SMILES: NCCC(=O)NCCCN(C)C.Cl.Cl
• InChI: InChI=1S/C8H19N3O.2ClH/c1-11(2)7-3-6-10-8(12)4-5-9;;/h3-7,9H2,1-2H3,(H,10,12);2*1H
• InChIKey: FGAFROAIQMXWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562674
• PubChem SID: 162054540
• PubChem CID: 56832171

CALCULATED PROPERTIES

• Acid pKa: 16.421677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.6730814
• LogD (pH = 7.4): -5.019333
• Log P: -1.4151251
• Molar Refractivity: 50.3062 cm^3
• Polarizability: 19.725441 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false