2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile

C11H21N3 — CID 65449779

IUPAC2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile
SMILESCC1CN(CCC(C)(C)C#N)CCN1
InChIInChI=1S/C11H21N3/c1-10-8-14(7-5-13-10)6-4-11(2,3)9-12/h10,13H,4-8H2,1-3H3
InChIKeyNOMDCBRAEBXYIR-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.22
Rot. Bonds3

About 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile

2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile (PubChem CID 65449779) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile
PubChem CID65449779
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile
SMILESCC1CN(CCC(C)(C)C#N)CCN1
InChIInChI=1S/C11H21N3/c1-10-8-14(7-5-13-10)6-4-11(2,3)9-12/h10,13H,4-8H2,1-3H3
InChIKeyNOMDCBRAEBXYIR-UHFFFAOYSA-N
XLogP1.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile (CID 65449779) is 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile is CC1CN(CCC(C)(C)C#N)CCN1.
What is the InChIKey of 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile?
The InChIKey is NOMDCBRAEBXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-10-8-14(7-5-13-10)6-4-11(2,3)9-12/h10,13H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile?
2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile has a molecular weight of 195.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile is sourced from PubChem (CID 65449779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).