2-amino-N-butyl-N,3-dimethylbutanamide hydrochloride

• ChemBase ID: 48820
• Molecular Formular: C10H23ClN2O
• Molecular Mass: 222.75542
• Monoisotopic Mass: 222.14989105
• SMILES: C(=O)(C(N)C(C)C)N(CCCC)C.Cl
• Canonical SMILES: CCCCN(C(=O)C(C(C)C)N)C.Cl
• InChI: InChI=1S/C10H22N2O.ClH/c1-5-6-7-12(4)10(13)9(11)8(2)3;/h8-9H,5-7,11H2,1-4H3;1H
• InChIKey: WPYHBBRJOGGLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butyl-N,3-dimethylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-butyl-N,3-dimethylbutanamide hydrochloride
• Synonyms: 2-Amino-N-butyl-N,3-dimethylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562069
• PubChem SID: 162053583
• PubChem CID: 56831847

CALCULATED PROPERTIES

• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4463952
• LogD (pH = 7.4): 0.13811956
• Log P: 1.2730924
• Molar Refractivity: 54.9821 cm^3
• Polarizability: 21.883293 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false