3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid

C14H13ClN2O3 — CID 63088979

IUPAC3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2Cl)ccn1
InChIInChI=1S/C14H13ClN2O3/c1-20-13-6-9(4-5-16-13)8-17-12-3-2-10(14(18)19)7-11(12)15/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyGZNKFFLSYVLPHA-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.05
Rot. Bonds5

About 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid

3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid (PubChem CID 63088979) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
PubChem CID63088979
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2Cl)ccn1
InChIInChI=1S/C14H13ClN2O3/c1-20-13-6-9(4-5-16-13)8-17-12-3-2-10(14(18)19)7-11(12)15/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyGZNKFFLSYVLPHA-UHFFFAOYSA-N
XLogP3.05
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid (CID 63088979) is 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid is COc1cc(CNc2ccc(C(=O)O)cc2Cl)ccn1.
What is the InChIKey of 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The InChIKey is GZNKFFLSYVLPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-20-13-6-9(4-5-16-13)8-17-12-3-2-10(14(18)19)7-11(12)15/h2-7,17H,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid has a molecular weight of 292.72 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 63088979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).