4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

C13H18BrN3O — CID 106145665

IUPAC4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H18BrN3O/c1-13(18,9-17(2)3)8-16-12-6-11(14)5-4-10(12)7-15/h4-6,16,18H,8-9H2,1-3H3
InChIKeyLJXLCVAVCRPMNP-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.05
Rot. Bonds5

About 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (PubChem CID 106145665) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
PubChem CID106145665
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H18BrN3O/c1-13(18,9-17(2)3)8-16-12-6-11(14)5-4-10(12)7-15/h4-6,16,18H,8-9H2,1-3H3
InChIKeyLJXLCVAVCRPMNP-UHFFFAOYSA-N
XLogP2.05
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 113341517
3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 114167373
2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 114149087
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile
CID 103878178
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107797925
4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66170546
2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 106145676
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
CID 81300058

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (CID 106145665) is 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is CN(C)CC(C)(O)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The InChIKey is LJXLCVAVCRPMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-13(18,9-17(2)3)8-16-12-6-11(14)5-4-10(12)7-15/h4-6,16,18H,8-9H2,1-3H3.
What are the key properties of 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile has a molecular weight of 312.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 106145665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).