[1-(2H-1,3-benzodioxol-5-yl)pentan-2-yl](methyl)amine

• ChemBase ID: 125120
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1c2c(ccc1CC(NC)CCC)OCO2
• Canonical SMILES: CCCC(Cc1ccc2c(c1)OCO2)NC
• InChI: InChI=1S/C13H19NO2/c1-3-4-11(14-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3
• InChIKey: PZVRSDBLMSXDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)pentan-2-yl](methyl)amine
• IUPAC Traditional name: methylbenzodioxolylpentanamine
• Synonyms: 3,4-methylenedioxy-α-propyl-N-methyl-2-phenethylamine; 1,3-Benzodioxolyl-N-methylpentanamine

Database IDs

• CAS Number: 952016-78-3
• PubChem SID: 162219470
• PubChem CID: 17757316
• Chemspider ID: 21106348
• Wikipedia Title: 1,3-Benzodioxolyl-N-methylpentanamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40257636
• LogD (pH = 7.4): 0.100606784
• Log P: 2.8271554
• Molar Refractivity: 63.3717 cm^3
• Polarizability: 25.288717 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true