2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile

C15H13BrN2O — CID 114884583

IUPAC2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile
SMILESCc1cc(Oc2cccc(Br)c2C#N)c(C)cc1N
InChIInChI=1S/C15H13BrN2O/c1-9-7-15(10(2)6-13(9)18)19-14-5-3-4-12(16)11(14)8-17/h3-7H,18H2,1-2H3
InChIKeySRENEEQLWKSEPT-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.31
Rot. Bonds2

About 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile

2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile (PubChem CID 114884583) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile
PubChem CID114884583
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile
SMILESCc1cc(Oc2cccc(Br)c2C#N)c(C)cc1N
InChIInChI=1S/C15H13BrN2O/c1-9-7-15(10(2)6-13(9)18)19-14-5-3-4-12(16)11(14)8-17/h3-7H,18H2,1-2H3
InChIKeySRENEEQLWKSEPT-UHFFFAOYSA-N
XLogP4.31
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.31
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-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 114881626
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2-bromo-6-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 114887520
2,6-dibromobenzonitrile
CID 12683209
2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile
CID 55159990
2-bromo-6-(4-bromo-2-chlorophenoxy)benzonitrile
CID 114881579
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
2-[4-(aminomethyl)phenoxy]-6-bromobenzonitrile
CID 106485665
2-bromo-6-(3-ethylphenoxy)benzonitrile
CID 114881566
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
CID 113333829
2-(2-amino-4-methylphenoxy)-6-chlorobenzonitrile
CID 62497150

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile?
The IUPAC name of 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile (CID 114884583) is 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile.
What is the SMILES notation for 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile?
The canonical SMILES for 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile is Cc1cc(Oc2cccc(Br)c2C#N)c(C)cc1N.
What is the InChIKey of 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile?
The InChIKey is SRENEEQLWKSEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-9-7-15(10(2)6-13(9)18)19-14-5-3-4-12(16)11(14)8-17/h3-7H,18H2,1-2H3.
What are the key properties of 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile?
2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile has a molecular weight of 317.19 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile is sourced from PubChem (CID 114884583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).