[1-(3a,7a-dihydro-2H-1,3-benzodioxol-5-yl)propan-2-yl](cyclopropylmethyl)amine

• ChemBase ID: 128369
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1OC2C(C=CC(=C2)CC(C)NCC2CC2)O1
• Canonical SMILES: CC(CC1=CC2C(C=C1)OCO2)NCC1CC1
• InChI: InChI=1S/C14H21NO2/c1-10(15-8-11-2-3-11)6-12-4-5-13-14(7-12)17-9-16-13/h4-5,7,10-11,13-15H,2-3,6,8-9H2,1H3
• InChIKey: WSRSUBFEJPHHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3a,7a-dihydro-2H-1,3-benzodioxol-5-yl)propan-2-yl](cyclopropylmethyl)amine
• IUPAC Traditional name: [1-(3a,7a-dihydro-2H-1,3-benzodioxol-5-yl)propan-2-yl](cyclopropylmethyl)amine
• Synonyms: Methylenedioxycyclopropylmethylamphetamine

Database IDs

• CAS Number: 22698-08-4
• PubChem SID: 162222677
• PubChem CID: 71308239
• Wikipedia Title: Methylenedioxycyclopropylmethylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4457041
• LogD (pH = 7.4): -1.2277881
• Log P: 1.7926927
• Molar Refractivity: 68.5097 cm^3
• Polarizability: 26.756441 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true