2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid

C17H18N2O6 — CID 24746781

IUPAC2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.c1cncc(CNCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H16N2O2.C2H2O4/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14;3-1(4)2(5)6/h1-4,6,8-9,17H,5,7,10-11H2;(H,3,4)(H,5,6)
InChIKeyWGFSCLBGQKGOSG-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.30
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid

2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid (PubChem CID 24746781) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
PubChem CID24746781
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.c1cncc(CNCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H16N2O2.C2H2O4/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14;3-1(4)2(5)6/h1-4,6,8-9,17H,5,7,10-11H2;(H,3,4)(H,5,6)
InChIKeyWGFSCLBGQKGOSG-UHFFFAOYSA-N
XLogP1.30
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.30
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-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid (CID 24746781) is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid is O=C(O)C(=O)O.c1cncc(CNCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The InChIKey is WGFSCLBGQKGOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.C2H2O4/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14;3-1(4)2(5)6/h1-4,6,8-9,17H,5,7,10-11H2;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid has a molecular weight of 346.34 g/mol, XLogP of 1.30, 5 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-(pyridin-3-ylmethyl)ethanamine;oxalic acid is sourced from PubChem (CID 24746781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).