2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

C13H15BrN2O — CID 107276790

IUPAC2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-13(2)11(6-12(13)17)16-9-4-3-8(7-15)10(14)5-9/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyWWLQXGOGRVBXFO-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.89
Rot. Bonds2

About 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (PubChem CID 107276790) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
PubChem CID107276790
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-13(2)11(6-12(13)17)16-9-4-3-8(7-15)10(14)5-9/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyWWLQXGOGRVBXFO-UHFFFAOYSA-N
XLogP2.89
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114628586
3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 115977942
2-bromo-4-[(2-methylcyclopropyl)amino]benzonitrile
CID 107276281
3-(4-amino-3-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628567
2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107534098
2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107276645
3-(3,4-diaminoanilino)-2,2-dimethylcyclobutan-1-ol
CID 106751240
2,2-dimethyl-3-(3-methylanilino)cyclobutan-1-ol
CID 112633098
2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile
CID 107276709
3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633569
3-(3-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628749
N-cyclopropyl-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzamide
CID 115972221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (CID 107276790) is 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is CC1(C)C(O)CC1Nc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The InChIKey is WWLQXGOGRVBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-13(2)11(6-12(13)17)16-9-4-3-8(7-15)10(14)5-9/h3-5,11-12,16-17H,6H2,1-2H3.
What are the key properties of 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 107276790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).