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

• ChemBase ID: 55188
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1cc(cc2c1OCO2)CNC.Cl
• Canonical SMILES: CNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-10-5-7-2-3-8-9(4-7)12-6-11-8;/h2-4,10H,5-6H2,1H3;1H
• InChIKey: KBQQSMNMBJRWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15205-27-3
• MDL Number: MFCD07106761
• PubChem SID: 162059951
• PubChem CID: 17290662

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false