5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile

C12H15BrN2O2 — CID 82708010

IUPAC5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
SMILESCC(CO)(CO)CNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H15BrN2O2/c1-12(7-16,8-17)6-15-11-3-2-10(13)4-9(11)5-14/h2-4,15-17H,6-8H2,1H3
InChIKeyFDOQYEVTKNFUEQ-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.72
Rot. Bonds5

About 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile

5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile (PubChem CID 82708010) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
PubChem CID82708010
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
SMILESCC(CO)(CO)CNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H15BrN2O2/c1-12(7-16,8-17)6-15-11-3-2-10(13)4-9(11)5-14/h2-4,15-17H,6-8H2,1H3
InChIKeyFDOQYEVTKNFUEQ-UHFFFAOYSA-N
XLogP1.72
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile (CID 82708010) is 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile is CC(CO)(CO)CNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile?
The InChIKey is FDOQYEVTKNFUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(7-16,8-17)6-15-11-3-2-10(13)4-9(11)5-14/h2-4,15-17H,6-8H2,1H3.
What are the key properties of 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile?
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile has a molecular weight of 299.17 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 82708010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).