4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile

C16H15BrN2O2 — CID 107797478

IUPAC4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2cc(Br)ccc2C#N)ccc1O
InChIInChI=1S/C16H15BrN2O2/c1-10(11-4-6-15(20)16(7-11)21-2)19-14-8-13(17)5-3-12(14)9-18/h3-8,10,19-20H,1-2H3
InChIKeyPOAAQAODLULOOC-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.21
Rot. Bonds4

About 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile

4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 107797478) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
PubChem CID107797478
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2cc(Br)ccc2C#N)ccc1O
InChIInChI=1S/C16H15BrN2O2/c1-10(11-4-6-15(20)16(7-11)21-2)19-14-8-13(17)5-3-12(14)9-18/h3-8,10,19-20H,1-2H3
InChIKeyPOAAQAODLULOOC-UHFFFAOYSA-N
XLogP4.21
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
4-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 81355826
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
CID 107797709
4-[1-(2-iodoanilino)ethyl]-2-methoxyphenol
CID 43124744
4-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]-2,5-dimethylphenol
CID 106953620
2-methoxy-4-[1-(2-methoxy-5-methylanilino)ethyl]phenol
CID 43193429
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
4-[1-(3,5-dimethylanilino)ethyl]-2-methoxyphenol
CID 43195420
4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol
CID 107591502
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
4-[1-(2-aminoanilino)ethyl]-2-methoxyphenol
CID 163482577

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile (CID 107797478) is 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile is COc1cc(C(C)Nc2cc(Br)ccc2C#N)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is POAAQAODLULOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10(11-4-6-15(20)16(7-11)21-2)19-14-8-13(17)5-3-12(14)9-18/h3-8,10,19-20H,1-2H3.
What are the key properties of 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile?
4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 347.21 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 107797478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).