2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile

C14H11BrN2O — CID 114905355

IUPAC2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
SMILESCc1ccc(N)cc1Oc1cc(Br)ccc1C#N
InChIInChI=1S/C14H11BrN2O/c1-9-2-5-12(17)7-13(9)18-14-6-11(15)4-3-10(14)8-16/h2-7H,17H2,1H3
InChIKeyUDTFIRHHQREZLZ-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.00
Rot. Bonds2

About 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile

2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile (PubChem CID 114905355) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
PubChem CID114905355
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
SMILESCc1ccc(N)cc1Oc1cc(Br)ccc1C#N
InChIInChI=1S/C14H11BrN2O/c1-9-2-5-12(17)7-13(9)18-14-6-11(15)4-3-10(14)8-16/h2-7H,17H2,1H3
InChIKeyUDTFIRHHQREZLZ-UHFFFAOYSA-N
XLogP4.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(5-bromo-2-methylphenoxy)aniline
CID 107283299
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile
CID 55159990
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile?
The IUPAC name of 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile (CID 114905355) is 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile.
What is the SMILES notation for 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile?
The canonical SMILES for 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile is Cc1ccc(N)cc1Oc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile?
The InChIKey is UDTFIRHHQREZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-9-2-5-12(17)7-13(9)18-14-6-11(15)4-3-10(14)8-16/h2-7H,17H2,1H3.
What are the key properties of 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile?
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile has a molecular weight of 303.16 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile is sourced from PubChem (CID 114905355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).