3-bromo-4-(propylamino)benzonitrile

C10H11BrN2 — CID 43722910

IUPAC3-bromo-4-(propylamino)benzonitrile
SMILESCCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6,13H,2,5H2,1H3
InChIKeyUPWVECYUJVQJAZ-UHFFFAOYSA-N
MW239.12 g/mol
LogP3.14
Rot. Bonds3

About 3-bromo-4-(propylamino)benzonitrile

3-bromo-4-(propylamino)benzonitrile (PubChem CID 43722910) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 3-bromo-4-(propylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(propylamino)benzonitrile
PubChem CID43722910
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name3-bromo-4-(propylamino)benzonitrile
SMILESCCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6,13H,2,5H2,1H3
InChIKeyUPWVECYUJVQJAZ-UHFFFAOYSA-N
XLogP3.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
CID 103865892
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
CID 82798535
3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 107789472
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(propylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(propylamino)benzonitrile (CID 43722910) is 3-bromo-4-(propylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(propylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(propylamino)benzonitrile is CCCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(propylamino)benzonitrile?
The InChIKey is UPWVECYUJVQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6,13H,2,5H2,1H3.
What are the key properties of 3-bromo-4-(propylamino)benzonitrile?
3-bromo-4-(propylamino)benzonitrile has a molecular weight of 239.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(propylamino)benzonitrile is sourced from PubChem (CID 43722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).