3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid

C14H13ClN2O2 — CID 63086633

IUPAC3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccccn1
InChIInChI=1S/C14H13ClN2O2/c1-9(12-4-2-3-7-16-12)17-13-6-5-10(14(18)19)8-11(13)15/h2-9,17H,1H3,(H,18,19)
InChIKeyJSELTFGJPHVZOT-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.61
Rot. Bonds4

About 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid

3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid (PubChem CID 63086633) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
PubChem CID63086633
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccccn1
InChIInChI=1S/C14H13ClN2O2/c1-9(12-4-2-3-7-16-12)17-13-6-5-10(14(18)19)8-11(13)15/h2-9,17H,1H3,(H,18,19)
InChIKeyJSELTFGJPHVZOT-UHFFFAOYSA-N
XLogP3.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63088121
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3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 114182553
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120
4-amino-3-chloro-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 81407020
4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524369
2-chloro-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 43689899
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
CID 107194044
N-[4-chloro-3-(1-pyridin-2-ylethylamino)phenyl]propanamide
CID 43679077
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CID 138999377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid (CID 63086633) is 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid is CC(Nc1ccc(C(=O)O)cc1Cl)c1ccccn1.
What is the InChIKey of 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid?
The InChIKey is JSELTFGJPHVZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9(12-4-2-3-7-16-12)17-13-6-5-10(14(18)19)8-11(13)15/h2-9,17H,1H3,(H,18,19).
What are the key properties of 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid?
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid is sourced from PubChem (CID 63086633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).