2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile

C17H24N2 — CID 117025645

IUPAC2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
SMILESCc1ccc(C)c(N2CCC(C)(C)C(CC#N)C2)c1
InChIInChI=1S/C17H24N2/c1-13-5-6-14(2)16(11-13)19-10-8-17(3,4)15(12-19)7-9-18/h5-6,11,15H,7-8,10,12H2,1-4H3
InChIKeyFXQMRNNZIAXOAB-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.07
Rot. Bonds2

About 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile

2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile (PubChem CID 117025645) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
PubChem CID117025645
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
SMILESCc1ccc(C)c(N2CCC(C)(C)C(CC#N)C2)c1
InChIInChI=1S/C17H24N2/c1-13-5-6-14(2)16(11-13)19-10-8-17(3,4)15(12-19)7-9-18/h5-6,11,15H,7-8,10,12H2,1-4H3
InChIKeyFXQMRNNZIAXOAB-UHFFFAOYSA-N
XLogP4.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025663
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
CID 82115548
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
[4,4-dimethyl-1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117025837
(3R)-1-(2,5-dimethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 59886840
1-(2,5-dimethylphenyl)-4-(hydroxymethyl)piperidin-4-ol
CID 143566862
4,4-dimethyl-1-(2-methylphenyl)piperidine-3-carbonitrile
CID 117025414
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanamine
CID 117025726
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
CID 117025606
1-[1-(2,3-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]-N-methylmethanamine
CID 117025919
[4,4-dimethyl-1-(2,4,6-trimethylphenyl)piperidin-3-yl]methanamine
CID 117025776
[1-(2,5-dimethylphenyl)-4-(methylamino)piperidin-4-yl]methanol
CID 117012043

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile (CID 117025645) is 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile is Cc1ccc(C)c(N2CCC(C)(C)C(CC#N)C2)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
The InChIKey is FXQMRNNZIAXOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13-5-6-14(2)16(11-13)19-10-8-17(3,4)15(12-19)7-9-18/h5-6,11,15H,7-8,10,12H2,1-4H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile?
2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile is sourced from PubChem (CID 117025645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).