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

C15H20BrN3 — CID 82797085

IUPAC3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
SMILESCCC(C)N1CCN(c2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C15H20BrN3/c1-3-12(2)18-6-8-19(9-7-18)15-5-4-13(11-17)10-14(15)16/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyDRPGAOMUAQTGSN-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.24
Rot. Bonds3

About 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile

3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 82797085) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
PubChem CID82797085
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
SMILESCCC(C)N1CCN(c2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C15H20BrN3/c1-3-12(2)18-6-8-19(9-7-18)15-5-4-13(11-17)10-14(15)16/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyDRPGAOMUAQTGSN-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

Analyze 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 104711887
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
CID 79018753
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 82810544
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
1-butan-2-yl-4-(2,4-dimethylphenyl)piperazine
CID 173374498
2-(4-butan-2-ylpiperazin-1-yl)-6-methylpyridine-4-carbonitrile
CID 114766208
4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 104711568

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile (CID 82797085) is 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile is CCC(C)N1CCN(c2ccc(C#N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is DRPGAOMUAQTGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-3-12(2)18-6-8-19(9-7-18)15-5-4-13(11-17)10-14(15)16/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
3-bromo-4-(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 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 82797085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).