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

• ChemBase ID: 49596
• Molecular Formular: C9H23Cl2N3O
• Molecular Mass: 260.20442
• Monoisotopic Mass: 259.12181773
• SMILES: C(=O)(C(N)C(C)C)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)C(C(C)C)N)C.Cl.Cl
• InChI: InChI=1S/C9H21N3O.2ClH/c1-7(2)8(10)9(13)11-5-6-12(3)4;;/h7-8H,5-6,10H2,1-4H3,(H,11,13);2*1H
• InChIKey: LXMDMIXDIKUDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562563
• PubChem SID: 162054359
• PubChem CID: 53409076

CALCULATED PROPERTIES

• Acid pKa: 16.118073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.866807
• LogD (pH = 7.4): -2.536565
• Log P: -0.25583813
• Molar Refractivity: 54.2309 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