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

• ChemBase ID: 49778
• Molecular Formular: C10H25Cl2N3O
• Molecular Mass: 274.231
• Monoisotopic Mass: 273.1374678
• SMILES: C(=O)(C(N)C(C)C)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)C(C(C)C)N)C.Cl.Cl
• InChI: InChI=1S/C10H23N3O.2ClH/c1-8(2)9(11)10(14)12-6-5-7-13(3)4;;/h8-9H,5-7,11H2,1-4H3,(H,12,14);2*1H
• InChIKey: JZSYCGJMLPQDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562675
• PubChem SID: 162054541
• PubChem CID: 53409079

CALCULATED PROPERTIES

• Acid pKa: 16.191599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.2427316
• LogD (pH = 7.4): -3.229795
• Log P: -0.19587839
• Molar Refractivity: 59.0963 cm^3
• Polarizability: 23.409372 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