1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile

C16H22N2O — CID 39359835

IUPAC1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
SMILESCc1ccc(OCCN2CCC(C#N)CC2)cc1C
InChIInChI=1S/C16H22N2O/c1-13-3-4-16(11-14(13)2)19-10-9-18-7-5-15(12-17)6-8-18/h3-4,11,15H,5-10H2,1-2H3
InChIKeyPSPRBQRPGBCRJY-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.92
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile

1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile (PubChem CID 39359835) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
PubChem CID39359835
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
SMILESCc1ccc(OCCN2CCC(C#N)CC2)cc1C
InChIInChI=1S/C16H22N2O/c1-13-3-4-16(11-14(13)2)19-10-9-18-7-5-15(12-17)6-8-18/h3-4,11,15H,5-10H2,1-2H3
InChIKeyPSPRBQRPGBCRJY-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-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253
1-[2-(3,4-dichlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39420280
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359832
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[2-(2-ethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359827
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466
1-[2-(2-chlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39364417
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile (CID 39359835) is 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile is Cc1ccc(OCCN2CCC(C#N)CC2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
The InChIKey is PSPRBQRPGBCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-3-4-16(11-14(13)2)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-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile?
1-[2-(3,4-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-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 39359835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).