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

• ChemBase ID: 12655
• Molecular Formular: C18H19BrN2O2
• Molecular Mass: 375.25966
• Monoisotopic Mass: 374.06298986
• SMILES: c1(cc2c(cc1)OCO2)CNCCc1c[nH]c2c1cccc2.Br
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)NCc1ccc2c(c1)OCO2.Br
• InChI: InChI=1S/C18H18N2O2.BrH/c1-2-4-16-15(3-1)14(11-20-16)7-8-19-10-13-5-6-17-18(9-13)22-12-21-17;/h1-6,9,11,19-20H,7-8,10,12H2;1H
• InChIKey: VQAQCBVUQYIIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine hydrobromide
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine hydrobromide
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-[2-(1H-indol-3-yl)-ethyl]-amine hydrobromide

Database IDs

• MDL Number: MFCD06799782
• PubChem SID: 160975962
• PubChem CID: 6602636

CALCULATED PROPERTIES

• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.167559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.063649274
• LogD (pH = 7.4): 0.95007634
• Log P: 3.2667243
• Molar Refractivity: 85.527 cm^3
• Polarizability: 34.594593 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false