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

• ChemBase ID: 125117
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O1c2ccc(cc2OC1)CC(NCC)CC
• Canonical SMILES: CCNC(Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3
• InChIKey: IYZPKSQJPVUWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](ethyl)amine
• IUPAC Traditional name: ethylbenzodioxolylbutanamine
• Synonyms: 3,4-Methenedioxy-α,N-diethyl-phenethylamine; 1,3-Benzodioxolyl-N-ethylbutanamine

Database IDs

• CAS Number: 167394-39-0
• PubChem SID: 162219467
• PubChem CID: 10214504
• Chemspider ID: 8389996
• Wikipedia Title: 1,3-Benzodioxolyl-N-ethylbutanamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49224532
• LogD (pH = 7.4): -0.037307717
• Log P: 2.7393947
• Molar Refractivity: 63.5193 cm^3
• Polarizability: 25.288717 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176–177 °C