[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](propyl)amine

• ChemBase ID: 125359
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: CC(NCCC)Cc1ccc2OCOc2c1
• Canonical SMILES: CCCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3
• InChIKey: LBXMQBTXOLBCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](propyl)amine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](propyl)amine
• Synonyms: 3,4-Methylenedioxy-N-propylamphetamine

Database IDs

• CAS Number: 74698-36-5
• PubChem SID: 162219709
• PubChem CID: 559375
• Wikipedia Title: 3,4-Methylenedioxy-N-propylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49223387
• LogD (pH = 7.4): -0.036989346
• Log P: 2.7393947
• Molar Refractivity: 63.5193 cm^3
• Polarizability: 25.28873 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true