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

C13H17N3O2 — CID 113308560

IUPAC2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ccc(C#N)cn1)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-3-13(4-2,12(17)18)9-16-11-6-5-10(7-14)8-15-11/h5-6,8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQWPNTPWOEQOHJG-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.26
Rot. Bonds6

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

2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 113308560) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID113308560
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ccc(C#N)cn1)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-3-13(4-2,12(17)18)9-16-11-6-5-10(7-14)8-15-11/h5-6,8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQWPNTPWOEQOHJG-UHFFFAOYSA-N
XLogP2.26
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Methylpyridin-2-ylcarbamoyl)butyric acid
CID 572788
Methyl 3-[(pyridin-2-yl)amino]propanoate
CID 818199
6-(Ethylamino)-3-pyridinecarbonitrile
CID 24701445
3-Methyl-2-(5-trifluoromethyl-pyridin-2-ylamino)-butyric acid
CID 3106368
2-[(2-Hydroxyethyl)amino]pyridine-3-carbonitrile
CID 17860931
(Z)-5-[6-(methylamino)-3-pyridinyl]pent-4-en-1-ol
CID 49792505
3-(pyridin-2-ylamino)propanoic Acid
CID 11983472
3-[2-(Diethylamino)-4-pyridyl]propanoic acid
CID 90487991
N-(3-cyanopyridin-2-yl)acetamide
CID 10953821
1-(5-Cyano-2-pyridinyl)-4-piperidinecarboxylic acid
CID 16227474
3-((Pyridin-2-yl)amino)propanoic acid hydrochloride
CID 45791454
1-(5-cyano-2-pyridinyl)-N-propylpiperidine-4-carboxamide
CID 24241431

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid (CID 113308560) is 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1ccc(C#N)cn1)C(=O)O.
What is the InChIKey of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is QWPNTPWOEQOHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-13(4-2,12(17)18)9-16-11-6-5-10(7-14)8-15-11/h5-6,8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 247.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-cyano-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).