3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile

C13H17N3 — CID 107111425

IUPAC3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCNC(C)C1
InChIInChI=1S/C13H17N3/c1-10-4-3-5-12(8-14)13(10)16-7-6-15-11(2)9-16/h3-5,11,15H,6-7,9H2,1-2H3
InChIKeyZEDQLPDBKALEJN-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.66
Rot. Bonds1

About 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile

3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile (PubChem CID 107111425) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
PubChem CID107111425
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCNC(C)C1
InChIInChI=1S/C13H17N3/c1-10-4-3-5-12(8-14)13(10)16-7-6-15-11(2)9-16/h3-5,11,15H,6-7,9H2,1-2H3
InChIKeyZEDQLPDBKALEJN-UHFFFAOYSA-N
XLogP1.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 107106863
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334
2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
4-(3-methylpiperazin-1-yl)quinoline-3-carbonitrile
CID 55076424
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile (CID 107111425) is 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile is Cc1cccc(C#N)c1N1CCNC(C)C1.
What is the InChIKey of 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile?
The InChIKey is ZEDQLPDBKALEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-4-3-5-12(8-14)13(10)16-7-6-15-11(2)9-16/h3-5,11,15H,6-7,9H2,1-2H3.
What are the key properties of 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile?
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 107111425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).