3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid

C15H13N3O2 — CID 63795126

IUPAC3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1ccc(NCCc2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C15H13N3O2/c16-9-12-4-5-14(18-10-12)17-7-6-11-2-1-3-13(8-11)15(19)20/h1-5,8,10H,6-7H2,(H,17,18)(H,19,20)
InChIKeyBILWAOWHOVIMBQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid

3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid (PubChem CID 63795126) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
PubChem CID63795126
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1ccc(NCCc2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C15H13N3O2/c16-9-12-4-5-14(18-10-12)17-7-6-11-2-1-3-13(8-11)15(19)20/h1-5,8,10H,6-7H2,(H,17,18)(H,19,20)
InChIKeyBILWAOWHOVIMBQ-UHFFFAOYSA-N
XLogP2.31
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 24705789
6-[3-(3-fluorophenyl)propylamino]pyridine-3-carbonitrile
CID 133294986
3-[(5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
CID 62353939
6-[2-(4-aminophenyl)ethylamino]pyridine-3-carbonitrile
CID 61220422
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
6-[(5-cyano-2-pyridinyl)amino]-4,4-dimethylhexanoic acid
CID 65284946
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
N-(5-cyano-2-pyridinyl)benzamide
CID 23072953
6-[2-(4-benzylpiperazin-1-yl)ethylamino]pyridine-3-carbonitrile
CID 35901850
3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid
CID 63795475
6-(3,3-diphenylpropylamino)pyridine-3-carbonitrile
CID 52545859
6-(2-aminoethylamino)pyridine-3-carbonitrile
CID 11369405

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid (CID 63795126) is 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid is N#Cc1ccc(NCCc2cccc(C(=O)O)c2)nc1.
What is the InChIKey of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The InChIKey is BILWAOWHOVIMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-9-12-4-5-14(18-10-12)17-7-6-11-2-1-3-13(8-11)15(19)20/h1-5,8,10H,6-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63795126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).