4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile

C17H22BrN3 — CID 112694656

IUPAC4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H22BrN3/c18-15-5-4-14(13-19)17(12-15)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,12,16H,1-3,6-11H2
InChIKeyZINBZUMFHYHERF-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.78
Rot. Bonds2

About 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile

4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile (PubChem CID 112694656) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
PubChem CID112694656
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H22BrN3/c18-15-5-4-14(13-19)17(12-15)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,12,16H,1-3,6-11H2
InChIKeyZINBZUMFHYHERF-UHFFFAOYSA-N
XLogP3.78
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
[4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanol
CID 61242440
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 63512012
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 79018586
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
[5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 114889518
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile (CID 112694656) is 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile is N#Cc1ccc(Br)cc1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The InChIKey is ZINBZUMFHYHERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-15-5-4-14(13-19)17(12-15)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,12,16H,1-3,6-11H2.
What are the key properties of 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile has a molecular weight of 348.29 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 112694656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).