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

• ChemBase ID: 125119
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CCC(Cc1cc2c(cc1)OCO2)NC
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)NC
• InChI: InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3
• InChIKey: USWVWJSAJAEEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine
• IUPAC Traditional name: methylbenzodioxolylbutanamine
• Synonyms: 1,3-Benzodioxolyl-N-methylbutanamine

Database IDs

• CAS Number: 103818-46-8
• PubChem SID: 162219469
• PubChem CID: 124844
• Chemspider ID: 111153
• Wikipedia Title: 1,3-Benzodioxolyl-N-methylbutanamine

CALCULATED PROPERTIES

• Molar Refractivity: 58.7707 cm^3
• Polarizability: 23.445614 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84691054
• LogD (pH = 7.4): -0.33816764
• Log P: 2.3825867

PROPERTIES

Physical Property

• Melting Point: 156°C (312.8°F)