5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile

C15H13BrN2O2 — CID 107707024

IUPAC5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1cc(O)cc(O)c1
InChIInChI=1S/C15H13BrN2O2/c1-9(10-5-13(19)7-14(20)6-10)18-15-3-2-12(16)4-11(15)8-17/h2-7,9,18-20H,1H3
InChIKeyDYFKEPFWANHBSU-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.91
Rot. Bonds3

About 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile

5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile (PubChem CID 107707024) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
PubChem CID107707024
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1cc(O)cc(O)c1
InChIInChI=1S/C15H13BrN2O2/c1-9(10-5-13(19)7-14(20)6-10)18-15-3-2-12(16)4-11(15)8-17/h2-7,9,18-20H,1H3
InChIKeyDYFKEPFWANHBSU-UHFFFAOYSA-N
XLogP3.91
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
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2-(4-bromo-2-cyanoanilino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile (CID 107707024) is 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile is CC(Nc1ccc(Br)cc1C#N)c1cc(O)cc(O)c1.
What is the InChIKey of 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile?
The InChIKey is DYFKEPFWANHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-9(10-5-13(19)7-14(20)6-10)18-15-3-2-12(16)4-11(15)8-17/h2-7,9,18-20H,1H3.
What are the key properties of 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile?
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 107707024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).