5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile

C15H18BrN3 — CID 112694683

IUPAC5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H18BrN3/c16-14-3-4-15(13(9-14)10-17)19-7-5-18(6-8-19)11-12-1-2-12/h3-4,9,12H,1-2,5-8,11H2
InChIKeyNGGIKBXOPDHPLY-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.85
Rot. Bonds3

About 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile

5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile (PubChem CID 112694683) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
PubChem CID112694683
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H18BrN3/c16-14-3-4-15(13(9-14)10-17)19-7-5-18(6-8-19)11-12-1-2-12/h3-4,9,12H,1-2,5-8,11H2
InChIKeyNGGIKBXOPDHPLY-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114890510
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
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5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
CID 22228094
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
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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-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 86811090
5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453110
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile (CID 112694683) is 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CCN(CC2CC2)CC1.
What is the InChIKey of 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile?
The InChIKey is NGGIKBXOPDHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-14-3-4-15(13(9-14)10-17)19-7-5-18(6-8-19)11-12-1-2-12/h3-4,9,12H,1-2,5-8,11H2.
What are the key properties of 5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile?
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile has a molecular weight of 320.23 g/mol, XLogP of 2.85, 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-(cyclopropylmethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 112694683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).