methyl[1-(4-nitrophenyl)propan-2-yl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 175206
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1c(ccc(c1)CC(C)N(CC#C)C)[N+](=O)[O-].Cl
• Canonical SMILES: CC(N(CC#C)C)Cc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-4-9-14(3)11(2)10-12-5-7-13(8-6-12)15(16)17;/h1,5-8,11H,9-10H2,2-3H3;1H
• InChIKey: QMZXXMVBTPEPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(4-nitrophenyl)propan-2-yl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: methyl[1-(4-nitrophenyl)propan-2-yl]prop-2-yn-1-ylamine hydrochloride
• Synonyms: rac 4-Nitro Deprenyl Hydrochloride; Nα-Dimethyl-4-nitro-N-2-propyn-1-ylbenzeneethanamine Hydrochloride; Nα-Dimethyl-p-nitro-N-2-propynylphenethylamine Monohydrochloride

Database IDs

• CAS Number: 13571-00-1
• PubChem SID: 164231116
• PubChem CID: 71751047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.04744906
• LogD (pH = 7.4): 1.7112478
• Log P: 2.787946
• Molar Refractivity: 68.6794 cm^3
• Polarizability: 25.423439 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493760

Deprenyl derivative as monoamine oxidase-B inhibitor, which can be useful in treating obesity, diabetes, and/or cardiometabolic disorders (e.g., hypertension, dyslipidemias, high blood pressure, and insulin resistance).