2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile

C15H19BrN2 — CID 107276524

IUPAC2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1(CC)CCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C15H19BrN2/c1-3-15(4-2)7-8-18(11-15)13-6-5-12(10-17)14(16)9-13/h5-6,9H,3-4,7-8,11H2,1-2H3
InChIKeyOQTGHZVVPCMOBC-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.34
Rot. Bonds3

About 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile

2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile (PubChem CID 107276524) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
PubChem CID107276524
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1(CC)CCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C15H19BrN2/c1-3-15(4-2)7-8-18(11-15)13-6-5-12(10-17)14(16)9-13/h5-6,9H,3-4,7-8,11H2,1-2H3
InChIKeyOQTGHZVVPCMOBC-UHFFFAOYSA-N
XLogP4.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 113324037
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
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-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
CID 86811052
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile (CID 107276524) is 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile is CCC1(CC)CCN(c2ccc(C#N)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is OQTGHZVVPCMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-3-15(4-2)7-8-18(11-15)13-6-5-12(10-17)14(16)9-13/h5-6,9H,3-4,7-8,11H2,1-2H3.
What are the key properties of 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 307.24 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 107276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).