[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine

• ChemBase ID: 3647
• Molecular Formular: C13H15Cl2NO
• Molecular Mass: 272.1703
• Monoisotopic Mass: 271.05306947
• SMILES: c1cc(Cl)cc(Cl)c1OCCCN(C)CC#C
• Canonical SMILES: C#CCN(CCCOc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
• InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: clorgiline
• Synonyms: N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine

Database IDs

• PubChem SID: 160967085; 46507410
• PubChem CID: 4380

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53051835
• LogD (pH = 7.4): 2.294483
• Log P: 3.330351
• Molar Refractivity: 72.5955 cm^3
• Polarizability: 28.080582 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.71
• LOG S: -4.29
• Solubility (Water): 1.40e-02 g/l

DETAILS

DrugBank - DB04017

• Drug Groups: experimental
• Description: An antidepressive agent and monoamine oxidase inhibitor related to PARGYLINE. [PubChem]