2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile

C13H16BrN3 — CID 107280703

IUPAC2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCC2CCNC2)cc1Br
InChIInChI=1S/C13H16BrN3/c14-13-7-12(2-1-11(13)8-15)17-6-4-10-3-5-16-9-10/h1-2,7,10,16-17H,3-6,9H2
InChIKeyVYADOHXBFXNACB-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.73
Rot. Bonds4

About 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile

2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile (PubChem CID 107280703) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
PubChem CID107280703
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCC2CCNC2)cc1Br
InChIInChI=1S/C13H16BrN3/c14-13-7-12(2-1-11(13)8-15)17-6-4-10-3-5-16-9-10/h1-2,7,10,16-17H,3-6,9H2
InChIKeyVYADOHXBFXNACB-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573
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CID 115054197
4-chloro-2-(2-piperidin-3-ylethylamino)benzonitrile
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2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile
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2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
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2-amino-5-(2-cyclopropylethylamino)benzonitrile
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4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
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2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile (CID 107280703) is 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile is N#Cc1ccc(NCCC2CCNC2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile?
The InChIKey is VYADOHXBFXNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-13-7-12(2-1-11(13)8-15)17-6-4-10-3-5-16-9-10/h1-2,7,10,16-17H,3-6,9H2.
What are the key properties of 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile?
2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile is sourced from PubChem (CID 107280703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).