5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile

C11H13BrN2O — CID 114893688

IUPAC5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
SMILESCCC(CO)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H13BrN2O/c1-2-10(7-15)14-11-4-3-9(12)5-8(11)6-13/h3-5,10,14-15H,2,7H2,1H3
InChIKeyPSRJJGVWEBCWOU-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.50
Rot. Bonds4

About 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile

5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile (PubChem CID 114893688) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
PubChem CID114893688
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
SMILESCCC(CO)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H13BrN2O/c1-2-10(7-15)14-11-4-3-9(12)5-8(11)6-13/h3-5,10,14-15H,2,7H2,1H3
InChIKeyPSRJJGVWEBCWOU-UHFFFAOYSA-N
XLogP2.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
4-bromo-2-(heptan-3-ylamino)benzonitrile
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5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile (CID 114893688) is 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile is CCC(CO)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile?
The InChIKey is PSRJJGVWEBCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-2-10(7-15)14-11-4-3-9(12)5-8(11)6-13/h3-5,10,14-15H,2,7H2,1H3.
What are the key properties of 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile?
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile has a molecular weight of 269.14 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile is sourced from PubChem (CID 114893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).