5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid

C14H14ClN3O2 — CID 107193997

IUPAC5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
SMILESCC(Nc1c(Cl)cc(N)cc1C(=O)O)c1cccnc1
InChIInChI=1S/C14H14ClN3O2/c1-8(9-3-2-4-17-7-9)18-13-11(14(19)20)5-10(16)6-12(13)15/h2-8,18H,16H2,1H3,(H,19,20)
InChIKeyAVLGCQJMHKVADL-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.19
Rot. Bonds4

About 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid

5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid (PubChem CID 107193997) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
PubChem CID107193997
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
SMILESCC(Nc1c(Cl)cc(N)cc1C(=O)O)c1cccnc1
InChIInChI=1S/C14H14ClN3O2/c1-8(9-3-2-4-17-7-9)18-13-11(14(19)20)5-10(16)6-12(13)15/h2-8,18H,16H2,1H3,(H,19,20)
InChIKeyAVLGCQJMHKVADL-UHFFFAOYSA-N
XLogP3.19
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid
CID 107192541
2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid
CID 43523832
5-amino-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxylic acid
CID 81439571
5-methyl-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 62514651
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
CID 115934150
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
4-amino-3,5-dichloro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 82833170
5-amino-3-chloro-2-[1-(4-fluorophenyl)ethylamino]benzamide
CID 107195031
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
4-amino-3-chloro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 81403929
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
CID 107194044

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid (CID 107193997) is 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid is CC(Nc1c(Cl)cc(N)cc1C(=O)O)c1cccnc1.
What is the InChIKey of 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid?
The InChIKey is AVLGCQJMHKVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8(9-3-2-4-17-7-9)18-13-11(14(19)20)5-10(16)6-12(13)15/h2-8,18H,16H2,1H3,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid?
5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid has a molecular weight of 291.74 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid is sourced from PubChem (CID 107193997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).