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

• ChemBase ID: 49595
• Molecular Formular: C7H19Cl2N3O
• Molecular Mass: 232.15126
• Monoisotopic Mass: 231.0905176
• SMILES: C(=O)(CCN)NCCN(C)C.Cl.Cl
• Canonical SMILES: NCCC(=O)NCCN(C)C.Cl.Cl
• InChI: InChI=1S/C7H17N3O.2ClH/c1-10(2)6-5-9-7(11)3-4-8;;/h3-6,8H2,1-2H3,(H,9,11);2*1H
• InChIKey: UUVCOSMLOGKFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562562
• PubChem SID: 162054358
• PubChem CID: 56832117

CALCULATED PROPERTIES

• Acid pKa: 16.337416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.297337
• LogD (pH = 7.4): -4.326293
• Log P: -1.4750849
• Molar Refractivity: 45.4408 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