6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid

C16H18N2O3 — CID 166258581

IUPAC6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(CNCc2ccc(C(=O)O)cn2)cc1C
InChIInChI=1S/C16H18N2O3/c1-11-7-12(3-6-15(11)21-2)8-17-10-14-5-4-13(9-18-14)16(19)20/h3-7,9,17H,8,10H2,1-2H3,(H,19,20)
InChIKeyDNAINLKPXFMZJC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.39
Rot. Bonds6

About 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid

6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 166258581) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid
PubChem CID166258581
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(CNCc2ccc(C(=O)O)cn2)cc1C
InChIInChI=1S/C16H18N2O3/c1-11-7-12(3-6-15(11)21-2)8-17-10-14-5-4-13(9-18-14)16(19)20/h3-7,9,17H,8,10H2,1-2H3,(H,19,20)
InChIKeyDNAINLKPXFMZJC-UHFFFAOYSA-N
XLogP2.39
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
1-(4-methoxy-3-methylphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 61280424
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 167848707
6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylic acid
CID 81177066
6-(methoxymethyl)pyridine-3-carboxylic acid;sulfur monoxide
CID 158651359
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
6-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid
CID 113405119
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
1-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 75377192

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid (CID 166258581) is 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid is COc1ccc(CNCc2ccc(C(=O)O)cn2)cc1C.
What is the InChIKey of 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid?
The InChIKey is DNAINLKPXFMZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-7-12(3-6-15(11)21-2)8-17-10-14-5-4-13(9-18-14)16(19)20/h3-7,9,17H,8,10H2,1-2H3,(H,19,20).
What are the key properties of 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid?
6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166258581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).