2-amino-N-butyl-N-methylacetamide hydrochloride

• ChemBase ID: 48706
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(N(CCCC)C)CN.Cl
• Canonical SMILES: CCCCN(C(=O)CN)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-3-4-5-9(2)7(10)6-8;/h3-6,8H2,1-2H3;1H
• InChIKey: GSAKYTRNBOBSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561974
• PubChem SID: 162053469
• PubChem CID: 53409090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.671324
• LogD (pH = 7.4): -0.98728126
• Log P: -0.18316703
• Molar Refractivity: 41.4926 cm^3
• Polarizability: 16.35698 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