2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile

C15H19N3 — CID 62301953

IUPAC2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C15H19N3/c1-12-2-3-13(11-16)15(10-12)18-8-6-17(7-9-18)14-4-5-14/h2-3,10,14H,4-9H2,1H3
InChIKeyPEKBTRSTKGVHIE-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.15
Rot. Bonds2

About 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile

2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile (PubChem CID 62301953) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
PubChem CID62301953
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C15H19N3/c1-12-2-3-13(11-16)15(10-12)18-8-6-17(7-9-18)14-4-5-14/h2-3,10,14H,4-9H2,1H3
InChIKeyPEKBTRSTKGVHIE-UHFFFAOYSA-N
XLogP2.15
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 79170479
2-(4-tert-butylpiperidin-1-yl)-4-methylbenzonitrile
CID 63510324
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
CID 106835908
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(3-hydroxypiperidin-1-yl)-4-methylbenzonitrile
CID 62308362
1-[2-(chloromethyl)-4-methylphenyl]-4-cyclopropylpiperazine
CID 114054621
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
CID 62306632
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile
CID 66212028
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile?
The IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile (CID 62301953) is 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)c(N2CCN(C3CC3)CC2)c1.
What is the InChIKey of 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile?
The InChIKey is PEKBTRSTKGVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-12-2-3-13(11-16)15(10-12)18-8-6-17(7-9-18)14-4-5-14/h2-3,10,14H,4-9H2,1H3.
What are the key properties of 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile?
2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 62301953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).