5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile

C15H12BrClN2O2 — CID 43686817

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
SMILESCOc1cc(CNc2ccc(Cl)c(C#N)c2)cc(Br)c1O
InChIInChI=1S/C15H12BrClN2O2/c1-21-14-5-9(4-12(16)15(14)20)8-19-11-2-3-13(17)10(6-11)7-18/h2-6,19-20H,8H2,1H3
InChIKeyOYRTUTZGHWWXHT-UHFFFAOYSA-N
MW367.63 g/mol
LogP4.30
Rot. Bonds4

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile (PubChem CID 43686817) has the molecular formula C15H12BrClN2O2 and a molecular weight of 367.63 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
PubChem CID43686817
Molecular FormulaC15H12BrClN2O2
Molecular Weight367.63 g/mol
Exact Mass365.98
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
SMILESCOc1cc(CNc2ccc(Cl)c(C#N)c2)cc(Br)c1O
InChIInChI=1S/C15H12BrClN2O2/c1-21-14-5-9(4-12(16)15(14)20)8-19-11-2-3-13(17)10(6-11)7-18/h2-6,19-20H,8H2,1H3
InChIKeyOYRTUTZGHWWXHT-UHFFFAOYSA-N
XLogP4.30
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
2-bromo-4-[(3-hydroxyanilino)methyl]-6-methoxyphenol
CID 28722263
2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
CID 29041411
2-bromo-4-[(2,6-dichloro-4-fluoroanilino)methyl]-6-methoxyphenol
CID 83078315
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
CID 107678634
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile
CID 43686871
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803630

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile (CID 43686817) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile is COc1cc(CNc2ccc(Cl)c(C#N)c2)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile?
The InChIKey is OYRTUTZGHWWXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2/c1-21-14-5-9(4-12(16)15(14)20)8-19-11-2-3-13(17)10(6-11)7-18/h2-6,19-20H,8H2,1H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile has a molecular weight of 367.63 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 43686817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).