2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid

C12H15N3O2 — CID 65224477

IUPAC2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid
SMILESCCCC(CNc1ncccc1C#N)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-2-4-10(12(16)17)8-15-11-9(7-13)5-3-6-14-11/h3,5-6,10H,2,4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyJYVXEORXTKGTPH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.87
Rot. Bonds6

About 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid

2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid (PubChem CID 65224477) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid
PubChem CID65224477
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid
SMILESCCCC(CNc1ncccc1C#N)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-2-4-10(12(16)17)8-15-11-9(7-13)5-3-6-14-11/h3,5-6,10H,2,4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyJYVXEORXTKGTPH-UHFFFAOYSA-N
XLogP1.87
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 133314409
2-[2-(methylamino)propylamino]pyridine-3-carbonitrile
CID 126976361
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475132
2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79792497
2-[(furo[3,2-c]pyridin-4-ylamino)methyl]pentanoic acid
CID 106534898
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
CID 55770075
2-(2-methylprop-2-enylamino)pyridine-3-carbonitrile
CID 114617287
2-[(pyrimidin-2-ylamino)methyl]butanoic acid
CID 65226732
2-[[(5-cyano-6-methylpyridine-2-carbonyl)amino]methyl]pentanoic acid
CID 65218862

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid (CID 65224477) is 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid is CCCC(CNc1ncccc1C#N)C(=O)O.
What is the InChIKey of 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid?
The InChIKey is JYVXEORXTKGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-4-10(12(16)17)8-15-11-9(7-13)5-3-6-14-11/h3,5-6,10H,2,4,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid?
2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65224477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).