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

• ChemBase ID: 1350
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1c2cc(CC(NCC)C)ccc2OC1
• Canonical SMILES: CCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
• InChIKey: PVXVWWANJIWJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine
• IUPAC Traditional name: methylenedioxyethylamphetamine
• Synonyms: 3,4-Methylenedioxy-N-ethylamphetamine; Methylenedioxyethylamphetamine

Database IDs

• CAS Number: 82801-81-8; 14089-52-2
• PubChem SID: 160964810; 46508229
• PubChem CID: 105039
• Chemspider ID: 94775
• Wikipedia Title: Methylenedioxyethylamphetamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0109476
• LogD (pH = 7.4): -0.4644663
• Log P: 2.2168722
• Molar Refractivity: 58.9953 cm^3
• Polarizability: 23.44563 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.25
• LOG S: -2.15
• Solubility (Water): 1.46e+00 g/l

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule 1 (US)

DETAILS

DrugBank - DB01566

Drug information: illicit; experimental