2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile

C14H18BrN3 — CID 107275851

IUPAC2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
SMILESCCCN1CCN(c2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C14H18BrN3/c1-2-5-17-6-8-18(9-7-17)13-4-3-12(11-16)14(15)10-13/h3-4,10H,2,5-9H2,1H3
InChIKeyOOEXIHYVKXKWBY-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.85
Rot. Bonds3

About 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile

2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile (PubChem CID 107275851) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
PubChem CID107275851
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
SMILESCCCN1CCN(c2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C14H18BrN3/c1-2-5-17-6-8-18(9-7-17)13-4-3-12(11-16)14(15)10-13/h3-4,10H,2,5-9H2,1H3
InChIKeyOOEXIHYVKXKWBY-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-(4-propylpiperazin-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

2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 107276524
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
CID 115367471
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
CID 81276553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile (CID 107275851) is 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile is CCCN1CCN(c2ccc(C#N)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile?
The InChIKey is OOEXIHYVKXKWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-5-17-6-8-18(9-7-17)13-4-3-12(11-16)14(15)10-13/h3-4,10H,2,5-9H2,1H3.
What are the key properties of 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile?
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile has a molecular weight of 308.22 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 2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 107275851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).