2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile

C15H13BrN2O — CID 107280291

IUPAC2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrN2O/c16-14-8-13(7-6-12(14)9-17)18-10-15(19)11-4-2-1-3-5-11/h1-8,15,18-19H,10H2
InChIKeyGPQCZPQTZWTYGH-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.47
Rot. Bonds4

About 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile

2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile (PubChem CID 107280291) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
PubChem CID107280291
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrN2O/c16-14-8-13(7-6-12(14)9-17)18-10-15(19)11-4-2-1-3-5-11/h1-8,15,18-19H,10H2
InChIKeyGPQCZPQTZWTYGH-UHFFFAOYSA-N
XLogP3.47
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-(3-bromoanilino)-1-phenylethanol
CID 60719910
2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 43393096
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
CID 107280864
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
2-(3-chloro-4-fluoroanilino)-1-phenylethanol
CID 82045081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile (CID 107280291) is 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile is N#Cc1ccc(NCC(O)c2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The InChIKey is GPQCZPQTZWTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-14-8-13(7-6-12(14)9-17)18-10-15(19)11-4-2-1-3-5-11/h1-8,15,18-19H,10H2.
What are the key properties of 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile is sourced from PubChem (CID 107280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).