3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile

C14H11BrN2O — CID 107655195

IUPAC3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(Br)cc1N
InChIInChI=1S/C14H11BrN2O/c1-9-2-3-10(8-16)6-14(9)18-13-5-4-11(15)7-12(13)17/h2-7H,17H2,1H3
InChIKeyGXRSWOSXAFSBFA-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.00
Rot. Bonds2

About 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile

3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile (PubChem CID 107655195) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
PubChem CID107655195
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(Br)cc1N
InChIInChI=1S/C14H11BrN2O/c1-9-2-3-10(8-16)6-14(9)18-13-5-4-11(15)7-12(13)17/h2-7H,17H2,1H3
InChIKeyGXRSWOSXAFSBFA-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-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 114061702
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980259
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 43518303
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 106876020

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile (CID 107655195) is 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccc(Br)cc1N.
What is the InChIKey of 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile?
The InChIKey is GXRSWOSXAFSBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-9-2-3-10(8-16)6-14(9)18-13-5-4-11(15)7-12(13)17/h2-7H,17H2,1H3.
What are the key properties of 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile?
3-(2-amino-4-bromophenoxy)-4-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 3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107655195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).