1-tert-butyl-3-methylpiperidine-2-carbonitrile

C11H20N2 — CID 596551

IUPAC1-tert-butyl-3-methylpiperidine-2-carbonitrile
SMILESCC1CCCN(C(C)(C)C)C1C#N
InChIInChI=1S/C11H20N2/c1-9-6-5-7-13(10(9)8-12)11(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeyGPUGRLQUVIBZRR-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.41
Rot. Bonds

About 1-tert-butyl-3-methylpiperidine-2-carbonitrile

1-tert-butyl-3-methylpiperidine-2-carbonitrile (PubChem CID 596551) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-methylpiperidine-2-carbonitrile
PubChem CID596551
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-tert-butyl-3-methylpiperidine-2-carbonitrile
SMILESCC1CCCN(C(C)(C)C)C1C#N
InChIInChI=1S/C11H20N2/c1-9-6-5-7-13(10(9)8-12)11(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeyGPUGRLQUVIBZRR-UHFFFAOYSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Piperidinocyclohexanecarbonitrile
CID 62529
(2S,4S)-1,2,4-trimethylpiperidine
CID 21627805
Piperidine, 1,2,4-trimethyl-
CID 21627804
Piperidine, 1,2,2,4-tetramethyl-
CID 23423757
1,2,4-Trimethylpiperidine
CID 14454419
(2S,3R)-1,2,3-trimethylpiperidine
CID 642610
4-Dimethylamino-4-cyano-1,2,5-trimethylpiperidine
CID 550733
1,2-Dimethylpiperidine-2-carbonitrile
CID 68496862
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile
CID 164641985
2-(1-Methylpiperidin-4-yl)propanedinitrile
CID 58855
1-Tert-butyl-4-fluoropiperidine-4-carbonitrile
CID 89408499
(6R)-4-fluoro-1,6-dimethylpiperidine-3-carbonitrile
CID 155003901

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpiperidine-2-carbonitrile?
The IUPAC name of 1-tert-butyl-3-methylpiperidine-2-carbonitrile (CID 596551) is 1-tert-butyl-3-methylpiperidine-2-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3-methylpiperidine-2-carbonitrile?
The canonical SMILES for 1-tert-butyl-3-methylpiperidine-2-carbonitrile is CC1CCCN(C(C)(C)C)C1C#N.
What is the InChIKey of 1-tert-butyl-3-methylpiperidine-2-carbonitrile?
The InChIKey is GPUGRLQUVIBZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-9-6-5-7-13(10(9)8-12)11(2,3)4/h9-10H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methylpiperidine-2-carbonitrile?
1-tert-butyl-3-methylpiperidine-2-carbonitrile has a molecular weight of 180.29 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylpiperidine-2-carbonitrile is sourced from PubChem (CID 596551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).