3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile

C13H16BrN3 — CID 104973065

IUPAC3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCC[C@H]2CCCN2)c(Br)c1
InChIInChI=1S/C13H16BrN3/c14-12-8-10(9-15)3-4-13(12)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2/t11-/m1/s1
InChIKeyQJLGFLVAJSOXNN-LLVKDONJSA-N
MW294.20 g/mol
LogP2.87
Rot. Bonds4

About 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile

3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile (PubChem CID 104973065) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
PubChem CID104973065
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCC[C@H]2CCCN2)c(Br)c1
InChIInChI=1S/C13H16BrN3/c14-12-8-10(9-15)3-4-13(12)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2/t11-/m1/s1
InChIKeyQJLGFLVAJSOXNN-LLVKDONJSA-N
XLogP2.87
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973102
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
3-bromo-4-(propylamino)benzonitrile
CID 43722910
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
2,4-difluoro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210125
6-(2-pyrrolidin-2-ylethylamino)pyridine-2-carbonitrile
CID 114794421
7-bromo-N-(2-pyrrolidin-2-ylethyl)-1,5-naphthyridin-4-amine
CID 114794555
5-bromo-2-(2-pyrrolidin-2-ylethylamino)benzamide
CID 114894218

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile (CID 104973065) is 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile is N#Cc1ccc(NCC[C@H]2CCCN2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
The InChIKey is QJLGFLVAJSOXNN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-12-8-10(9-15)3-4-13(12)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2/t11-/m1/s1.
What are the key properties of 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile is sourced from PubChem (CID 104973065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).