2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile

C16H21BrN2 — CID 107276336

IUPAC2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
SMILESCCC1(CC)CCN(c2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-3-16(4-2)7-9-19(10-8-16)14-6-5-13(12-18)15(17)11-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyGWNDXZUAWODJFX-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.73
Rot. Bonds3

About 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile

2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile (PubChem CID 107276336) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
PubChem CID107276336
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
SMILESCCC1(CC)CCN(c2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-3-16(4-2)7-9-19(10-8-16)14-6-5-13(12-18)15(17)11-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyGWNDXZUAWODJFX-UHFFFAOYSA-N
XLogP4.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 113324037
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile (CID 107276336) is 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile is CCC1(CC)CCN(c2ccc(C#N)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile?
The InChIKey is GWNDXZUAWODJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-3-16(4-2)7-9-19(10-8-16)14-6-5-13(12-18)15(17)11-14/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile?
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 107276336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).