4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile

C17H26N4 — CID 114481164

IUPAC4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C17H26N4/c1-15-12-16(13-18)4-5-17(15)14-21-10-8-20(9-11-21)7-6-19(2)3/h4-5,12H,6-11,14H2,1-3H3
InChIKeyXHUUBRWYZREMRK-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.55
Rot. Bonds5

About 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile

4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 114481164) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
PubChem CID114481164
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C17H26N4/c1-15-12-16(13-18)4-5-17(15)14-21-10-8-20(9-11-21)7-6-19(2)3/h4-5,12H,6-11,14H2,1-3H3
InChIKeyXHUUBRWYZREMRK-UHFFFAOYSA-N
XLogP1.55
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3-methylbenzonitrile
CID 114481225
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile (CID 114481164) is 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CCN(CCN(C)C)CC1.
What is the InChIKey of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is XHUUBRWYZREMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-15-12-16(13-18)4-5-17(15)14-21-10-8-20(9-11-21)7-6-19(2)3/h4-5,12H,6-11,14H2,1-3H3.
What are the key properties of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile?
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 286.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).