2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile

C16H15BrN2O2 — CID 107803630

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
SMILESCOc1cc(CNc2cccc(C)c2C#N)cc(Br)c1O
InChIInChI=1S/C16H15BrN2O2/c1-10-4-3-5-14(12(10)8-18)19-9-11-6-13(17)16(20)15(7-11)21-2/h3-7,19-20H,9H2,1-2H3
InChIKeyAZBIWGFJGMQCPW-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.96
Rot. Bonds4

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile (PubChem CID 107803630) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
PubChem CID107803630
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
SMILESCOc1cc(CNc2cccc(C)c2C#N)cc(Br)c1O
InChIInChI=1S/C16H15BrN2O2/c1-10-4-3-5-14(12(10)8-18)19-9-11-6-13(17)16(20)15(7-11)21-2/h3-7,19-20H,9H2,1-2H3
InChIKeyAZBIWGFJGMQCPW-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 43580194
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-bromo-4-[(3-hydroxyanilino)methyl]-6-methoxyphenol
CID 28722263
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
4-[(2-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106787767
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile (CID 107803630) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile is COc1cc(CNc2cccc(C)c2C#N)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile?
The InChIKey is AZBIWGFJGMQCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10-4-3-5-14(12(10)8-18)19-9-11-6-13(17)16(20)15(7-11)21-2/h3-7,19-20H,9H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107803630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).