2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid

C15H13N3O2 — CID 81318485

IUPAC2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid
SMILESN#Cc1ccc(NCc2ccccc2CC(=O)O)nc1
InChIInChI=1S/C15H13N3O2/c16-8-11-5-6-14(17-9-11)18-10-13-4-2-1-3-12(13)7-15(19)20/h1-6,9H,7,10H2,(H,17,18)(H,19,20)
InChIKeyPSEIQLRFKVVLOQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.19
Rot. Bonds5

About 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid

2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid (PubChem CID 81318485) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid
PubChem CID81318485
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid
SMILESN#Cc1ccc(NCc2ccccc2CC(=O)O)nc1
InChIInChI=1S/C15H13N3O2/c16-8-11-5-6-14(17-9-11)18-10-13-4-2-1-3-12(13)7-15(19)20/h1-6,9H,7,10H2,(H,17,18)(H,19,20)
InChIKeyPSEIQLRFKVVLOQ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
2-[[(5-cyano-2-pyridinyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 30041228
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 24705789
2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 56805452
6-[(2-morpholin-4-ylphenyl)methylamino]pyridine-3-carbonitrile
CID 56821492
2-[2-[(pyrazin-2-ylamino)methyl]phenyl]acetic acid
CID 81317834
N-(5-cyano-2-pyridinyl)benzamide
CID 23072953
6-(3,3-diphenylpropylamino)pyridine-3-carbonitrile
CID 52545859
6-[2-(2-fluorophenyl)ethylamino]pyridine-3-carbonitrile
CID 24694772
6-[(5-cyano-2-pyridinyl)amino]-4,4-dimethylhexanoic acid
CID 65284946
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid (CID 81318485) is 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid is N#Cc1ccc(NCc2ccccc2CC(=O)O)nc1.
What is the InChIKey of 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid?
The InChIKey is PSEIQLRFKVVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-8-11-5-6-14(17-9-11)18-10-13-4-2-1-3-12(13)7-15(19)20/h1-6,9H,7,10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid has a molecular weight of 267.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5-cyano-2-pyridinyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).