2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile

C14H18BrN3 — CID 107276477

IUPAC2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C14H18BrN3/c1-17(2)13-4-3-7-18(10-13)12-6-5-11(9-16)14(15)8-12/h5-6,8,13H,3-4,7,10H2,1-2H3
InChIKeyYJLSSSQTOSRVST-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.85
Rot. Bonds2

About 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile

2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile (PubChem CID 107276477) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
PubChem CID107276477
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C14H18BrN3/c1-17(2)13-4-3-7-18(10-13)12-6-5-11(9-16)14(15)8-12/h5-6,8,13H,3-4,7,10H2,1-2H3
InChIKeyYJLSSSQTOSRVST-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 172881568
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172902260
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172881469
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile (CID 107276477) is 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile is CN(C)C1CCCN(c2ccc(C#N)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile?
The InChIKey is YJLSSSQTOSRVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-17(2)13-4-3-7-18(10-13)12-6-5-11(9-16)14(15)8-12/h5-6,8,13H,3-4,7,10H2,1-2H3.
What are the key properties of 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile?
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 107276477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).