3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile

C15H21N3 — CID 22397534

IUPAC3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile
SMILESCc1cccc(C)c1N1CCN(CCC#N)CC1
InChIInChI=1S/C15H21N3/c1-13-5-3-6-14(2)15(13)18-11-9-17(10-12-18)8-4-7-16/h3,5-6H,4,8-12H2,1-2H3
InChIKeyCGDFYRSLOOOVNS-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.34
Rot. Bonds3

About 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile

3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile (PubChem CID 22397534) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile
PubChem CID22397534
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile
SMILESCc1cccc(C)c1N1CCN(CCC#N)CC1
InChIInChI=1S/C15H21N3/c1-13-5-3-6-14(2)15(13)18-11-9-17(10-12-18)8-4-7-16/h3,5-6H,4,8-12H2,1-2H3
InChIKeyCGDFYRSLOOOVNS-UHFFFAOYSA-N
XLogP2.34
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
CID 117028309
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
3-(4-naphthalen-2-ylpiperazin-1-yl)propanenitrile
CID 3044601
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 3844372
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
CID 117028294
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile (CID 22397534) is 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile is Cc1cccc(C)c1N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile?
The InChIKey is CGDFYRSLOOOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-13-5-3-6-14(2)15(13)18-11-9-17(10-12-18)8-4-7-16/h3,5-6H,4,8-12H2,1-2H3.
What are the key properties of 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile?
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile has a molecular weight of 243.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 22397534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).