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

C15H17BrN4 — CID 114901227

IUPAC4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
SMILESCCC(C#N)N1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C15H17BrN4/c1-2-14(11-18)19-5-7-20(8-6-19)15-9-13(16)4-3-12(15)10-17/h3-4,9,14H,2,5-8H2,1H3
InChIKeyUHALMXJHALMKBO-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.74
Rot. Bonds3

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

4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile (PubChem CID 114901227) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
PubChem CID114901227
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
SMILESCCC(C#N)N1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C15H17BrN4/c1-2-14(11-18)19-5-7-20(8-6-19)15-9-13(16)4-3-12(15)10-17/h3-4,9,14H,2,5-8H2,1H3
InChIKeyUHALMXJHALMKBO-UHFFFAOYSA-N
XLogP2.74
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-[4-(1-cyanopropyl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile (CID 114901227) is 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile is CCC(C#N)N1CCN(c2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The InChIKey is UHALMXJHALMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-2-14(11-18)19-5-7-20(8-6-19)15-9-13(16)4-3-12(15)10-17/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile has a molecular weight of 333.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 114901227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).