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

C21H25NO9 — CID 17367777

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23NO5.C2H2O4/c1-21-16-7-5-14(18(22-2)19(16)23-3)11-20-9-8-13-4-6-15-17(10-13)25-12-24-15;3-1(4)2(5)6/h4-7,10,20H,8-9,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGABZURVSZSFXQX-UHFFFAOYSA-N
MW435.43 g/mol
LogP1.93
Rot. Bonds8

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

2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367777) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
PubChem CID17367777
Molecular FormulaC21H25NO9
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23NO5.C2H2O4/c1-21-16-7-5-14(18(22-2)19(16)23-3)11-20-9-8-13-4-6-15-17(10-13)25-12-24-15;3-1(4)2(5)6/h4-7,10,20H,8-9,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGABZURVSZSFXQX-UHFFFAOYSA-N
XLogP1.93
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid (CID 17367777) is 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid is COc1ccc(CNCCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is GABZURVSZSFXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5.C2H2O4/c1-21-16-7-5-14(18(22-2)19(16)23-3)11-20-9-8-13-4-6-15-17(10-13)25-12-24-15;3-1(4)2(5)6/h4-7,10,20H,8-9,11-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 435.43 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).