2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid

C19H20BrNO7 — CID 17367790

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C17H18BrNO3.C2H2O4/c1-20-15-4-3-13(8-14(15)18)10-19-7-6-12-2-5-16-17(9-12)22-11-21-16;3-1(4)2(5)6/h2-5,8-9,19H,6-7,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyFBCBEIOGGYAXGQ-UHFFFAOYSA-N
MW454.27 g/mol
LogP2.67
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid

2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367790) has the molecular formula C19H20BrNO7 and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid
PubChem CID17367790
Molecular FormulaC19H20BrNO7
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C17H18BrNO3.C2H2O4/c1-20-15-4-3-13(8-14(15)18)10-19-7-6-12-2-5-16-17(9-12)22-11-21-16;3-1(4)2(5)6/h2-5,8-9,19H,6-7,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyFBCBEIOGGYAXGQ-UHFFFAOYSA-N
XLogP2.67
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid (CID 17367790) is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid is COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is FBCBEIOGGYAXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3.C2H2O4/c1-20-15-4-3-13(8-14(15)18)10-19-7-6-12-2-5-16-17(9-12)22-11-21-16;3-1(4)2(5)6/h2-5,8-9,19H,6-7,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 454.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).