3-amino-N-butyl-N-methylpropanamide hydrochloride

• ChemBase ID: 48791
• Molecular Formular: C8H19ClN2O
• Molecular Mass: 194.70226
• Monoisotopic Mass: 194.11859092
• SMILES: C(=O)(N(CCCC)C)CCN.Cl
• Canonical SMILES: CCCCN(C(=O)CCN)C.Cl
• InChI: InChI=1S/C8H18N2O.ClH/c1-3-4-7-10(2)8(11)5-6-9;/h3-7,9H2,1-2H3;1H
• InChIKey: BPVPUXQHKGXPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butyl-N-methylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-butyl-N-methylpropanamide hydrochloride
• Synonyms: 3-Amino-N-butyl-N-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562041
• PubChem SID: 162053554
• PubChem CID: 53409683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.880207
• LogD (pH = 7.4): -1.6574736
• Log P: 0.05384571
• Molar Refractivity: 46.192 cm^3
• Polarizability: 18.198185 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false