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

• ChemBase ID: 49779
• Molecular Formular: C9H23Cl2N3O
• Molecular Mass: 260.20442
• Monoisotopic Mass: 259.12181773
• SMILES: C(=O)(C(N)(C)C)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)C(N)(C)C)C.Cl.Cl
• InChI: InChI=1S/C9H21N3O.2ClH/c1-9(2,10)8(13)11-6-5-7-12(3)4;;/h5-7,10H2,1-4H3,(H,11,13);2*1H
• InChIKey: ZWOKEAFSVZOQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562676
• PubChem SID: 162054542
• PubChem CID: 53409078

CALCULATED PROPERTIES

• Acid pKa: 16.121984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.758157
• LogD (pH = 7.4): -3.8030329
• Log P: -0.6506077
• Molar Refractivity: 54.814 cm^3
• Polarizability: 21.567015 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