2-amino-N,N-diethyl-3-methylbutanamide hydrochloride

• ChemBase ID: 48815
• Molecular Formular: C9H21ClN2O
• Molecular Mass: 208.72884
• Monoisotopic Mass: 208.13424098
• SMILES: C(=O)(C(N)C(C)C)N(CC)CC.Cl
• Canonical SMILES: CCN(C(=O)C(C(C)C)N)CC.Cl
• InChI: InChI=1S/C9H20N2O.ClH/c1-5-11(6-2)9(12)8(10)7(3)4;/h7-8H,5-6,10H2,1-4H3;1H
• InChIKey: QXAODYLFHZRLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N-diethyl-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N,N-diethyl-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N,N-diethyl-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562064
• PubChem SID: 162053578
• PubChem CID: 56831842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0565188
• LogD (pH = 7.4): -0.47187936
• Log P: 0.6628093
• Molar Refractivity: 50.6057 cm^3
• Polarizability: 20.040365 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false