2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid

C14H13ClN2O3 — CID 87576937

IUPAC2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
SMILESCOc1ccc(CN(Cl)c2cc(C(=O)O)ccn2)cc1
InChIInChI=1S/C14H13ClN2O3/c1-20-12-4-2-10(3-5-12)9-17(15)13-8-11(14(18)19)6-7-16-13/h2-8H,9H2,1H3,(H,18,19)
InChIKeyAMTDYOGFSBPSMM-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.95
Rot. Bonds5

About 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid

2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid (PubChem CID 87576937) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
PubChem CID87576937
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
SMILESCOc1ccc(CN(Cl)c2cc(C(=O)O)ccn2)cc1
InChIInChI=1S/C14H13ClN2O3/c1-20-12-4-2-10(3-5-12)9-17(15)13-8-11(14(18)19)6-7-16-13/h2-8H,9H2,1H3,(H,18,19)
InChIKeyAMTDYOGFSBPSMM-UHFFFAOYSA-N
XLogP2.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 60709004
2-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417716
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
2-[bis[(4-methoxyphenyl)methyl]amino]-N-methoxy-N-methylpyridine-4-carboxamide;2-chloro-N-methoxy-N-methylpyridine-4-carboxamide
CID 158218953
2-[(4-bromophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 55025543
[4-(2-hydroxyethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294550
5-amino-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81447512
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
2-[benzyl(methyl)amino]-N-(2,5-dimethoxyphenyl)pyridine-4-carboxamide
CID 109170343
2-[ethyl(methyl)amino]pyridine-4-carboxylic acid
CID 43263657
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid (CID 87576937) is 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid is COc1ccc(CN(Cl)c2cc(C(=O)O)ccn2)cc1.
What is the InChIKey of 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid?
The InChIKey is AMTDYOGFSBPSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-20-12-4-2-10(3-5-12)9-17(15)13-8-11(14(18)19)6-7-16-13/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid?
2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 87576937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).