2-amino-N-butyl-N,2-dimethylpropanamide hydrochloride

• ChemBase ID: 48849
• Molecular Formular: C9H21ClN2O
• Molecular Mass: 208.72884
• Monoisotopic Mass: 208.13424098
• SMILES: C(=O)(C(N)(C)C)N(CCCC)C.Cl
• Canonical SMILES: CCCCN(C(=O)C(N)(C)C)C.Cl
• InChI: InChI=1S/C9H20N2O.ClH/c1-5-6-7-11(4)8(12)9(2,3)10;/h5-7,10H2,1-4H3;1H
• InChIKey: DQRPLUVMYRHJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butyl-N,2-dimethylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-butyl-N,2-dimethylpropanamide hydrochloride
• Synonyms: 2-Amino-N-butyl-N,2-dimethylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562098
• PubChem SID: 162053612
• PubChem CID: 56831860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9623268
• LogD (pH = 7.4): -0.4350336
• Log P: 0.81836313
• Molar Refractivity: 50.6998 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