4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile

C12H15N3O — CID 170645061

IUPAC4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile
SMILESCC(C)(C)NCC(=O)c1ccnc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-12(2,3)15-8-11(16)9-4-5-14-10(6-9)7-13/h4-6,15H,8H2,1-3H3
InChIKeyQRUBNSZWAUWBSD-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.52
Rot. Bonds3

About 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile

4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile (PubChem CID 170645061) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile
PubChem CID170645061
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile
SMILESCC(C)(C)NCC(=O)c1ccnc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-12(2,3)15-8-11(16)9-4-5-14-10(6-9)7-13/h4-6,15H,8H2,1-3H3
InChIKeyQRUBNSZWAUWBSD-UHFFFAOYSA-N
XLogP1.52
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Milrinone
CID 4197
Piroximone
CID 55263
2-Acetyl-4-methylpyridine
CID 564760
Bupicomide
CID 31447
Kdoam-25
CID 91810435
1-(4-Pyridinyl)-1-propanone
CID 74343
2-Ethylisonicotinamide
CID 76905
2-Acetyl-4-isopropenylpyridine
CID 529344
2-Acetyl-4-isopropylpyridine
CID 529345
4-Acetyl-2-isopropenylpyridine
CID 529352
1-(4-Pyridinyl)-1-butanone
CID 15551
5,8-Quinolinedione, 6-((3-dibutylamino)propyl)amino-
CID 99151

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile (CID 170645061) is 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile is CC(C)(C)NCC(=O)c1ccnc(C#N)c1.
What is the InChIKey of 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile?
The InChIKey is QRUBNSZWAUWBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)15-8-11(16)9-4-5-14-10(6-9)7-13/h4-6,15H,8H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile?
4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile is sourced from PubChem (CID 170645061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).