(2H-1,3-benzodioxol-5-ylmethyl)(ethyl)amine

• ChemBase ID: 248150
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(OCO1)ccc(c2)CNCC
• Canonical SMILES: CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H13NO2/c1-2-11-6-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3
• InChIKey: COTCHBBRLLCOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(ethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(ethyl)amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-ethylamine

Database IDs

• CAS Number: 6642-35-9
• MDL Number: MFCD04540405
• PubChem SID: 164304060
• PubChem CID: 225840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6588116
• LogD (pH = 7.4): -0.5508988
• Log P: 1.511636
• Molar Refractivity: 49.8215 cm^3
• Polarizability: 19.836018 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%