2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile

C12H23N3 — CID 89247229

IUPAC2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile
SMILESCCC(C)(CC)N1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3/c1-4-12(3,5-2)15-10-8-14(7-6-13)9-11-15/h4-5,7-11H2,1-3H3
InChIKeyBFLRSAWCCFBIFT-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile

2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile (PubChem CID 89247229) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile
PubChem CID89247229
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile
SMILESCCC(C)(CC)N1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3/c1-4-12(3,5-2)15-10-8-14(7-6-13)9-11-15/h4-5,7-11H2,1-3H3
InChIKeyBFLRSAWCCFBIFT-UHFFFAOYSA-N
XLogP1.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-(4-methylpiperazin-1-yl)propanenitrile
CID 7098853
3-Isocyano-1,3,4-trimethylpiperidine
CID 18685102
2,2-Dimethyl-1,4-dipropylpiperazine
CID 20069507
1,4-Diethyl-2,2-dimethylpiperazine
CID 20069657
1,2,2-Trimethyl-4-propylpiperazine
CID 20069786
1-Ethyl-2,2-dimethyl-4-propylpiperazine
CID 20069907
4-Ethyl-1,2,2-trimethylpiperazine
CID 20070058
1,4-Diethyl-2,2,5,5-tetramethylpiperazine
CID 20510126
1,2,2,4-Tetramethylpiperazine
CID 21301026
3,5-Diethyl-1,2,2,3,4,5-hexamethylpiperazine
CID 22094188
2,2,3,3,4,5,5-Heptamethyl-1-propylpiperazine
CID 22986339
2-(4-Ethylpiperazin-1-yl)-2-methylpropanenitrile
CID 24276759

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile (CID 89247229) is 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile is CCC(C)(CC)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile?
The InChIKey is BFLRSAWCCFBIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-12(3,5-2)15-10-8-14(7-6-13)9-11-15/h4-5,7-11H2,1-3H3.
What are the key properties of 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile?
2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile has a molecular weight of 209.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 89247229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).