4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid

C15H13N3O2 — CID 62924635

IUPAC4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1cc(NCCc2ccc(C(=O)O)cc2)ccn1
InChIInChI=1S/C15H13N3O2/c16-10-14-9-13(6-8-18-14)17-7-5-11-1-3-12(4-2-11)15(19)20/h1-4,6,8-9H,5,7H2,(H,17,18)(H,19,20)
InChIKeyHDUZMAYVBQWXTN-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.31
Rot. Bonds5

About 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid

4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid (PubChem CID 62924635) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid
PubChem CID62924635
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1cc(NCCc2ccc(C(=O)O)cc2)ccn1
InChIInChI=1S/C15H13N3O2/c16-10-14-9-13(6-8-18-14)17-7-5-11-1-3-12(4-2-11)15(19)20/h1-4,6,8-9H,5,7H2,(H,17,18)(H,19,20)
InChIKeyHDUZMAYVBQWXTN-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-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
CID 80507896
4-(3,3,3-trifluoropropylamino)pyridine-2-carbonitrile
CID 63226781
4-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 80681842
2-[(2-cyano-4-pyridinyl)amino]acetamide
CID 62924991
4-[2-(1,3-thiazol-2-yl)ethylamino]pyridine-2-carbonitrile
CID 63242090
4-(3-aminopropylamino)pyridine-2-carbonitrile
CID 62926383
4-(2-methoxyethylamino)pyridine-2-carbonitrile
CID 62924815
4-[(4-cyanophenyl)methylamino]pyridine-2-carbonitrile
CID 62925693
3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 65265896
4-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbonitrile
CID 114139101
4-[2-(propylamino)ethylamino]pyridine-2-carbonitrile
CID 62926078
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid (CID 62924635) is 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid is N#Cc1cc(NCCc2ccc(C(=O)O)cc2)ccn1.
What is the InChIKey of 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid?
The InChIKey is HDUZMAYVBQWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-10-14-9-13(6-8-18-14)17-7-5-11-1-3-12(4-2-11)15(19)20/h1-4,6,8-9H,5,7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid?
4-[2-[(2-cyano-4-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 4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 62924635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).