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

• ChemBase ID: 18146
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c12c(OCO1)ccc(c2)CNCCN(C)C
• Canonical SMILES: CN(CCNCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H18N2O2/c1-14(2)6-5-13-8-10-3-4-11-12(7-10)16-9-15-11/h3-4,7,13H,5-6,8-9H2,1-2H3
• InChIKey: YGHQJIHQMUDTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(dimethylamino)ethyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(dimethylamino)ethyl]amine
• Synonyms: N'-Benzo[1,3]dioxol-5-ylmethyl-N,N-dimethyl-ethane-1,2-diamine; N1-(benzo[d][1,3]dioxol-5-ylmethyl)-N2,N2-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD07364930
• PubChem SID: 160981453
• PubChem CID: 280252

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1040971
• LogD (pH = 7.4): -0.6525331
• Log P: 1.1734726
• Molar Refractivity: 63.092 cm^3
• Polarizability: 25.047077 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false