4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile

C15H12Br2N2O — CID 107598960

IUPAC4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNc2c(Br)cccc2Br)cc1
InChIInChI=1S/C15H12Br2N2O/c16-12-2-1-3-13(17)15(12)19-9-14(20)11-6-4-10(8-18)5-7-11/h1-7,14,19-20H,9H2
InChIKeyBTMUEKISPFKSDQ-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.23
Rot. Bonds4

About 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile

4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile (PubChem CID 107598960) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
PubChem CID107598960
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNc2c(Br)cccc2Br)cc1
InChIInChI=1S/C15H12Br2N2O/c16-12-2-1-3-13(17)15(12)19-9-14(20)11-6-4-10(8-18)5-7-11/h1-7,14,19-20H,9H2
InChIKeyBTMUEKISPFKSDQ-UHFFFAOYSA-N
XLogP4.23
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
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4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
CID 60900218
2-(2,6-dibromoanilino)-1-(2,6-difluorophenyl)ethanol
CID 107598972
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
CID 115702324
4-[1-hydroxy-2-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzonitrile
CID 63182883
4-[1-hydroxy-2-[(1-methylcyclopentyl)amino]ethyl]benzonitrile
CID 61366179
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62103746
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
CID 107807867
4-[2-(2-chloro-5-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 107528274
4-[2-(3-chloro-4-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 83108931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile (CID 107598960) is 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile is N#Cc1ccc(C(O)CNc2c(Br)cccc2Br)cc1.
What is the InChIKey of 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile?
The InChIKey is BTMUEKISPFKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c16-12-2-1-3-13(17)15(12)19-9-14(20)11-6-4-10(8-18)5-7-11/h1-7,14,19-20H,9H2.
What are the key properties of 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile?
4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile has a molecular weight of 396.08 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 107598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).