1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile

C16H22N2O — CID 39359832

IUPAC1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
SMILESCc1ccc(OCCN2CCC(C#N)CC2)c(C)c1
InChIInChI=1S/C16H22N2O/c1-13-3-4-16(14(2)11-13)19-10-9-18-7-5-15(12-17)6-8-18/h3-4,11,15H,5-10H2,1-2H3
InChIKeyXCVCARGEKICGEP-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.92
Rot. Bonds4

About 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile

1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile (PubChem CID 39359832) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
PubChem CID39359832
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
SMILESCc1ccc(OCCN2CCC(C#N)CC2)c(C)c1
InChIInChI=1S/C16H22N2O/c1-13-3-4-16(14(2)11-13)19-10-9-18-7-5-15(12-17)6-8-18/h3-4,11,15H,5-10H2,1-2H3
InChIKeyXCVCARGEKICGEP-UHFFFAOYSA-N
XLogP2.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dimethylphenoxy)ethyl]piperidin-4-amine
CID 28802683
1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359835
1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39382567
1-[2-(2-ethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359827
1-[2-(2-chlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39364417
1-[2-[2-(2,4-dimethylphenoxy)ethoxy]ethyl]pyrrolidine
CID 3870944
1-[2-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253
4-[1-[2-(2,4-dimethylphenoxy)ethyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138384771
(R)-[1-[2-(2,4-dimethylphenoxy)ethyl]piperidin-4-yl]-pyridin-2-ylmethanol
CID 124751770
1-[2-(2,5-dimethylphenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114681408
1-[2-(3,4-dichlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39420280
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile (CID 39359832) is 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile is Cc1ccc(OCCN2CCC(C#N)CC2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
The InChIKey is XCVCARGEKICGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-3-4-16(14(2)11-13)19-10-9-18-7-5-15(12-17)6-8-18/h3-4,11,15H,5-10H2,1-2H3.
What are the key properties of 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 39359832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).