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

• ChemBase ID: 125118
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1c2c(ccc1CC(CCC)NCC)OCO2
• Canonical SMILES: CCCC(Cc1ccc2c(c1)OCO2)NCC
• InChI: InChI=1S/C14H21NO2/c1-3-5-12(15-4-2)8-11-6-7-13-14(9-11)17-10-16-13/h6-7,9,12,15H,3-5,8,10H2,1-2H3
• InChIKey: YIJZJPAWMJJXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952016-47-6
• PubChem SID: 162219468
• PubChem CID: 44719567
• Chemspider ID: 21106304
• Wikipedia Title: 1,3-Benzodioxolyl-N-ethylpentanamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.047860716
• LogD (pH = 7.4): 0.40211406
• Log P: 3.1839633
• Molar Refractivity: 68.1203 cm^3
• Polarizability: 27.132313 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true