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

• ChemBase ID: 101076
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12c(OCO1)ccc(c2)CNC
• Canonical SMILES: CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO2/c1-10-5-7-2-3-8-9(4-7)12-6-11-8/h2-4,10H,5-6H2,1H3
• InChIKey: CEPGPPSMCRKGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-methylamine; (1,3-benzodioxol-5-ylmethyl)methylamine

Database IDs

• CAS Number: 15205-27-3
• MDL Number: MFCD04496422
• PubChem SID: 162088514
• PubChem CID: 421238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0020435
• LogD (pH = 7.4): -0.8309633
• Log P: 1.1548281
• Molar Refractivity: 45.0729 cm^3
• Polarizability: 17.99485 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%; 97%