2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile

C14H11BrN2O — CID 114017421

IUPAC2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
SMILESCc1ccc(Oc2ccc(Br)cc2N)c(C#N)c1
InChIInChI=1S/C14H11BrN2O/c1-9-2-4-13(10(6-9)8-16)18-14-5-3-11(15)7-12(14)17/h2-7H,17H2,1H3
InChIKeyZBGQODLGOZDCKA-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.00
Rot. Bonds2

About 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile

2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile (PubChem CID 114017421) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
PubChem CID114017421
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
SMILESCc1ccc(Oc2ccc(Br)cc2N)c(C#N)c1
InChIInChI=1S/C14H11BrN2O/c1-9-2-4-13(10(6-9)8-16)18-14-5-3-11(15)7-12(14)17/h2-7H,17H2,1H3
InChIKeyZBGQODLGOZDCKA-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

2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
CID 107931379
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
2-(3-bromo-5-fluorophenoxy)-5-methylbenzonitrile
CID 107928233
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile?
The IUPAC name of 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile (CID 114017421) is 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile.
What is the SMILES notation for 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile?
The canonical SMILES for 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile is Cc1ccc(Oc2ccc(Br)cc2N)c(C#N)c1.
What is the InChIKey of 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile?
The InChIKey is ZBGQODLGOZDCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-9-2-4-13(10(6-9)8-16)18-14-5-3-11(15)7-12(14)17/h2-7H,17H2,1H3.
What are the key properties of 2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile?
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile 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-(2-amino-4-bromophenoxy)-5-methylbenzonitrile is sourced from PubChem (CID 114017421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).