3-methyl-4-piperazin-1-ylbutanenitrile

C9H17N3 — CID 82503061

IUPAC3-methyl-4-piperazin-1-ylbutanenitrile
SMILESCC(CC#N)CN1CCNCC1
InChIInChI=1S/C9H17N3/c1-9(2-3-10)8-12-6-4-11-5-7-12/h9,11H,2,4-8H2,1H3
InChIKeyVWURXJPUQUCKOM-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.44
Rot. Bonds3

About 3-methyl-4-piperazin-1-ylbutanenitrile

3-methyl-4-piperazin-1-ylbutanenitrile (PubChem CID 82503061) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-methyl-4-piperazin-1-ylbutanenitrile.

Molecular Properties

Compound Name3-methyl-4-piperazin-1-ylbutanenitrile
PubChem CID82503061
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-methyl-4-piperazin-1-ylbutanenitrile
SMILESCC(CC#N)CN1CCNCC1
InChIInChI=1S/C9H17N3/c1-9(2-3-10)8-12-6-4-11-5-7-12/h9,11H,2,4-8H2,1H3
InChIKeyVWURXJPUQUCKOM-UHFFFAOYSA-N
XLogP0.44
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methane;1-(2-methylpropyl)piperazine
CID 167537973
4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile
CID 162135301
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588
3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol
CID 123836959
1-[1-(1,4,7-triazonan-1-yl)propan-2-yl]-1,4,7-triazonane
CID 22495519
3-(1-pyrrolidin-1-ylpropan-2-ylamino)butanenitrile
CID 61473651
triethoxy-(2-methyl-3-piperazin-1-ylpropyl)silane
CID 23150078
2-(1-piperazin-1-ylethoxy)acetonitrile
CID 140993597
3-(3-piperazin-1-ylazetidin-1-yl)butanenitrile
CID 66196757
(2-methyl-3-piperazin-1-ylpropyl)-[(2-methylpropan-2-yl)oxy]silane
CID 173121025
1-(2,2-difluoroethyl)piperazine
CID 19622797
1-[2-methyl-3-(5-methylfuran-2-yl)propyl]piperazine
CID 116931937

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-piperazin-1-ylbutanenitrile?
The IUPAC name of 3-methyl-4-piperazin-1-ylbutanenitrile (CID 82503061) is 3-methyl-4-piperazin-1-ylbutanenitrile.
What is the SMILES notation for 3-methyl-4-piperazin-1-ylbutanenitrile?
The canonical SMILES for 3-methyl-4-piperazin-1-ylbutanenitrile is CC(CC#N)CN1CCNCC1.
What is the InChIKey of 3-methyl-4-piperazin-1-ylbutanenitrile?
The InChIKey is VWURXJPUQUCKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-9(2-3-10)8-12-6-4-11-5-7-12/h9,11H,2,4-8H2,1H3.
What are the key properties of 3-methyl-4-piperazin-1-ylbutanenitrile?
3-methyl-4-piperazin-1-ylbutanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-piperazin-1-ylbutanenitrile is sourced from PubChem (CID 82503061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).