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

C17H24N2 — CID 117020501

IUPAC2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile
SMILESCc1cccc(N2CCC(CC#N)CC2(C)C)c1C
InChIInChI=1S/C17H24N2/c1-13-6-5-7-16(14(13)2)19-11-9-15(8-10-18)12-17(19,3)4/h5-7,15H,8-9,11-12H2,1-4H3
InChIKeyOSDHEOPGMSGBHF-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.21
Rot. Bonds2

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

2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile (PubChem CID 117020501) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile
PubChem CID117020501
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile
SMILESCc1cccc(N2CCC(CC#N)CC2(C)C)c1C
InChIInChI=1S/C17H24N2/c1-13-6-5-7-16(14(13)2)19-11-9-15(8-10-18)12-17(19,3)4/h5-7,15H,8-9,11-12H2,1-4H3
InChIKeyOSDHEOPGMSGBHF-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]methanol
CID 117020696
2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018622
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
[1-(2,6-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]methanol
CID 117020695
2,2-dimethyl-1-(2-methylphenyl)piperidin-4-amine
CID 117020100
2-[1-(2,6-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]ethanamine
CID 117020560
[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-3-yl]methanol
CID 117019795
2-[1-(4-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018624
2-[1-(2-methoxyethyl)-2,2-dimethylpiperidin-4-yl]acetonitrile
CID 117020474
2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
CID 117021420
[1-(2,5-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]methanamine
CID 117020618
2-(1-naphthalen-1-ylpiperidin-4-yl)acetonitrile
CID 140556482

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile (CID 117020501) is 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile is Cc1cccc(N2CCC(CC#N)CC2(C)C)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile?
The InChIKey is OSDHEOPGMSGBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13-6-5-7-16(14(13)2)19-11-9-15(8-10-18)12-17(19,3)4/h5-7,15H,8-9,11-12H2,1-4H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile?
2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 117020501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).