4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile

C13H19N3 — CID 115752803

IUPAC4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
SMILESCC(NCc1ccnc(C#N)c1)C(C)(C)C
InChIInChI=1S/C13H19N3/c1-10(13(2,3)4)16-9-11-5-6-15-12(7-11)8-14/h5-7,10,16H,9H2,1-4H3
InChIKeyXUXDITNPJLCSHT-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.48
Rot. Bonds3

About 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile

4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile (PubChem CID 115752803) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
PubChem CID115752803
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
SMILESCC(NCc1ccnc(C#N)c1)C(C)(C)C
InChIInChI=1S/C13H19N3/c1-10(13(2,3)4)16-9-11-5-6-15-12(7-11)8-14/h5-7,10,16H,9H2,1-4H3
InChIKeyXUXDITNPJLCSHT-UHFFFAOYSA-N
XLogP2.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile (CID 115752803) is 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile is CC(NCc1ccnc(C#N)c1)C(C)(C)C.
What is the InChIKey of 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is XUXDITNPJLCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(13(2,3)4)16-9-11-5-6-15-12(7-11)8-14/h5-7,10,16H,9H2,1-4H3.
What are the key properties of 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile?
4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylbutan-2-ylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 115752803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).