(2H-1,3-benzodioxol-5-ylmethyl)[(5-methoxy-1H-indol-3-yl)methyl]amine

• ChemBase ID: 34242
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CNCc1ccc3c(c1)OCO3)c[nH]2
• InChI: InChI=1S/C18H18N2O3/c1-21-14-3-4-16-15(7-14)13(10-20-16)9-19-8-12-2-5-17-18(6-12)23-11-22-17/h2-7,10,19-20H,8-9,11H2,1H3
• InChIKey: QYYGQZJCBVVOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(5-methoxy-1H-indol-3-yl)methyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(5-methoxy-1H-indol-3-yl)methyl]amine
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)-N-[(5-methoxy-1H-indol-3-yl)methyl]amine; 1-(benzo[d][1,3]dioxol-5-yl)-N-((5-methoxy-1H-indol-3-yl)methyl)methanamine

Database IDs

• MDL Number: MFCD12027028
• PubChem SID: 160997549
• PubChem CID: 25219441

CALCULATED PROPERTIES

• Acid pKa: 16.304405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23714788
• LogD (pH = 7.4): 1.202279
• Log P: 2.820392
• Molar Refractivity: 87.2352 cm^3
• Polarizability: 35.318687 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds