5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile

C15H20BrN3 — CID 114890643

IUPAC5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
SMILESCCC(C)N1CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C15H20BrN3/c1-3-12(2)18-6-8-19(9-7-18)15-5-4-14(16)10-13(15)11-17/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyNMZPAMAPWMRWTL-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.24
Rot. Bonds3

About 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile

5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 114890643) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
PubChem CID114890643
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
SMILESCCC(C)N1CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C15H20BrN3/c1-3-12(2)18-6-8-19(9-7-18)15-5-4-14(16)10-13(15)11-17/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyNMZPAMAPWMRWTL-UHFFFAOYSA-N
XLogP3.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
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4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
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4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
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5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 114891714
4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
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5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 86811090
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
CID 112694664
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile (CID 114890643) is 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile is CCC(C)N1CCN(c2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is NMZPAMAPWMRWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-3-12(2)18-6-8-19(9-7-18)15-5-4-14(16)10-13(15)11-17/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 114890643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).