3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile

C15H13BrN2O — CID 102815529

IUPAC3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCCc2ccc(O)cc2)c1
InChIInChI=1S/C15H13BrN2O/c16-13-7-12(10-17)8-14(9-13)18-6-5-11-1-3-15(19)4-2-11/h1-4,7-9,18-19H,5-6H2
InChIKeyQREKXFYRVAHNDE-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.68
Rot. Bonds4

About 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile

3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile (PubChem CID 102815529) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
PubChem CID102815529
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCCc2ccc(O)cc2)c1
InChIInChI=1S/C15H13BrN2O/c16-13-7-12(10-17)8-14(9-13)18-6-5-11-1-3-15(19)4-2-11/h1-4,7-9,18-19H,5-6H2
InChIKeyQREKXFYRVAHNDE-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
CID 102815672
4-[2-[(5-bromo-3-pyridinyl)amino]ethyl]phenol
CID 115682875
4-[2-(3,5-dimethylanilino)ethyl]phenol
CID 170698256
2-[2-(4-hydroxyphenyl)ethylamino]-6-methylpyridine-4-carbonitrile
CID 114765933
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
methyl 2-(3-bromo-5-cyanoanilino)acetate
CID 102815053
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232121

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile (CID 102815529) is 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile is N#Cc1cc(Br)cc(NCCc2ccc(O)cc2)c1.
What is the InChIKey of 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile?
The InChIKey is QREKXFYRVAHNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-13-7-12(10-17)8-14(9-13)18-6-5-11-1-3-15(19)4-2-11/h1-4,7-9,18-19H,5-6H2.
What are the key properties of 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile?
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 102815529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).