2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile

C12H15BrN2O2 — CID 107865829

IUPAC2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
SMILESCCC(CO)(CO)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-2-12(7-16,8-17)15-10-4-3-9(6-14)11(13)5-10/h3-5,15-17H,2,7-8H2,1H3
InChIKeyVSOXQBUCIJTHFC-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.87
Rot. Bonds5

About 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile

2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile (PubChem CID 107865829) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
PubChem CID107865829
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
SMILESCCC(CO)(CO)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-2-12(7-16,8-17)15-10-4-3-9(6-14)11(13)5-10/h3-5,15-17H,2,7-8H2,1H3
InChIKeyVSOXQBUCIJTHFC-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827
2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 114008231
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235
5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile
CID 114893703
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-bromo-4-(4-ethylanilino)benzonitrile
CID 107275838
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile
CID 114010626
2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
CID 114176994
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 107276475

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
The IUPAC name of 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile (CID 107865829) is 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile is CCC(CO)(CO)Nc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
The InChIKey is VSOXQBUCIJTHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-2-12(7-16,8-17)15-10-4-3-9(6-14)11(13)5-10/h3-5,15-17H,2,7-8H2,1H3.
What are the key properties of 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile has a molecular weight of 299.17 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 107865829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).