2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile

C16H23N3 — CID 55201201

IUPAC2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCc1ccc(C)c(CN2CCN(C(C)C#N)CC2)c1
InChIInChI=1S/C16H23N3/c1-13-4-5-14(2)16(10-13)12-18-6-8-19(9-7-18)15(3)11-17/h4-5,10,15H,6-9,12H2,1-3H3
InChIKeyFVARDMBBQYZRPK-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.33
Rot. Bonds3

About 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile

2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 55201201) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID55201201
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCc1ccc(C)c(CN2CCN(C(C)C#N)CC2)c1
InChIInChI=1S/C16H23N3/c1-13-4-5-14(2)16(10-13)12-18-6-8-19(9-7-18)15(3)11-17/h4-5,10,15H,6-9,12H2,1-3H3
InChIKeyFVARDMBBQYZRPK-UHFFFAOYSA-N
XLogP2.33
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile (CID 55201201) is 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile is Cc1ccc(C)c(CN2CCN(C(C)C#N)CC2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is FVARDMBBQYZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13-4-5-14(2)16(10-13)12-18-6-8-19(9-7-18)15(3)11-17/h4-5,10,15H,6-9,12H2,1-3H3.
What are the key properties of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile?
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 55201201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).