2-methyl-5-piperazin-1-ylbenzonitrile

C12H15N3 — CID 84670211

IUPAC2-methyl-5-piperazin-1-ylbenzonitrile
SMILESCc1ccc(N2CCNCC2)cc1C#N
InChIInChI=1S/C12H15N3/c1-10-2-3-12(8-11(10)9-13)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
InChIKeyHFNNDBBVJGGUGH-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.28
Rot. Bonds1

About 2-methyl-5-piperazin-1-ylbenzonitrile

2-methyl-5-piperazin-1-ylbenzonitrile (PubChem CID 84670211) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-methyl-5-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-methyl-5-piperazin-1-ylbenzonitrile
PubChem CID84670211
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name2-methyl-5-piperazin-1-ylbenzonitrile
SMILESCc1ccc(N2CCNCC2)cc1C#N
InChIInChI=1S/C12H15N3/c1-10-2-3-12(8-11(10)9-13)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
InChIKeyHFNNDBBVJGGUGH-UHFFFAOYSA-N
XLogP1.28
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
N,N,2-trimethyl-5-piperazin-1-ylaniline
CID 115378435
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
ethane;1-(3-methoxy-4-methylphenyl)piperazine
CID 144693036
(2-methyl-5-piperazin-1-ylphenyl)methanol
CID 84779190
2-fluoro-7-piperazin-1-ylquinoline-3-carbonitrile
CID 174718913
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
CID 174496529
CID 174496529
ethane;1-(4-methyl-3-prop-1-en-2-ylphenyl)piperazine
CID 155722084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-methyl-5-piperazin-1-ylbenzonitrile (CID 84670211) is 2-methyl-5-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-methyl-5-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-methyl-5-piperazin-1-ylbenzonitrile is Cc1ccc(N2CCNCC2)cc1C#N.
What is the InChIKey of 2-methyl-5-piperazin-1-ylbenzonitrile?
The InChIKey is HFNNDBBVJGGUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-10-2-3-12(8-11(10)9-13)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 2-methyl-5-piperazin-1-ylbenzonitrile?
2-methyl-5-piperazin-1-ylbenzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 84670211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).