2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid

C17H20N2O5 — CID 11834438

IUPAC2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid
SMILESCOc1ccc(CCNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N2O.C2H2O4/c1-18-15-4-2-13(3-5-15)6-11-17-12-14-7-9-16-10-8-14;3-1(4)2(5)6/h2-5,7-10,17H,6,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGRXIVBSQMKNFIO-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.58
Rot. Bonds6

About 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid

2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid (PubChem CID 11834438) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid
PubChem CID11834438
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid
SMILESCOc1ccc(CCNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N2O.C2H2O4/c1-18-15-4-2-13(3-5-15)6-11-17-12-14-7-9-16-10-8-14;3-1(4)2(5)6/h2-5,7-10,17H,6,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGRXIVBSQMKNFIO-UHFFFAOYSA-N
XLogP1.58
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid?
The IUPAC name of 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid (CID 11834438) is 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid is COc1ccc(CCNCc2ccncc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid?
The InChIKey is GRXIVBSQMKNFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C2H2O4/c1-18-15-4-2-13(3-5-15)6-11-17-12-14-7-9-16-10-8-14;3-1(4)2(5)6/h2-5,7-10,17H,6,11-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid?
2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid has a molecular weight of 332.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid is sourced from PubChem (CID 11834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).