4-bromo-2-(2,3,6-trimethylphenoxy)aniline

C15H16BrNO — CID 65342539

IUPAC4-bromo-2-(2,3,6-trimethylphenoxy)aniline
SMILESCc1ccc(C)c(Oc2cc(Br)ccc2N)c1C
InChIInChI=1S/C15H16BrNO/c1-9-4-5-10(2)15(11(9)3)18-14-8-12(16)6-7-13(14)17/h4-8H,17H2,1-3H3
InChIKeyYYDCIEIJZZGFGM-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.75
Rot. Bonds2

About 4-bromo-2-(2,3,6-trimethylphenoxy)aniline

4-bromo-2-(2,3,6-trimethylphenoxy)aniline (PubChem CID 65342539) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-bromo-2-(2,3,6-trimethylphenoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(2,3,6-trimethylphenoxy)aniline
PubChem CID65342539
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name4-bromo-2-(2,3,6-trimethylphenoxy)aniline
SMILESCc1ccc(C)c(Oc2cc(Br)ccc2N)c1C
InChIInChI=1S/C15H16BrNO/c1-9-4-5-10(2)15(11(9)3)18-14-8-12(16)6-7-13(14)17/h4-8H,17H2,1-3H3
InChIKeyYYDCIEIJZZGFGM-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(2,3,6-trimethylphenoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline
CID 65342585
2-(5-bromo-2-methylphenoxy)-4-methoxyaniline
CID 107283339
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479
4-bromo-2-(4-chloro-2-methylphenoxy)aniline
CID 65342319
6-(2,3,6-trimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43345537
5-bromo-2-(2,3,6-trimethylphenoxy)pyridin-3-amine
CID 63458099
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483
azane;4-bromo-2-methylaniline
CID 175038668
6-(trifluoromethyl)-4-(2,3,6-trimethylphenoxy)pyridin-3-amine
CID 106748387
2-(5-bromo-2-methylphenoxy)-6-chloropyridin-3-amine
CID 107283340
4-bromo-2-propan-2-yloxyaniline
CID 50998232

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,3,6-trimethylphenoxy)aniline?
The IUPAC name of 4-bromo-2-(2,3,6-trimethylphenoxy)aniline (CID 65342539) is 4-bromo-2-(2,3,6-trimethylphenoxy)aniline.
What is the SMILES notation for 4-bromo-2-(2,3,6-trimethylphenoxy)aniline?
The canonical SMILES for 4-bromo-2-(2,3,6-trimethylphenoxy)aniline is Cc1ccc(C)c(Oc2cc(Br)ccc2N)c1C.
What is the InChIKey of 4-bromo-2-(2,3,6-trimethylphenoxy)aniline?
The InChIKey is YYDCIEIJZZGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-9-4-5-10(2)15(11(9)3)18-14-8-12(16)6-7-13(14)17/h4-8H,17H2,1-3H3.
What are the key properties of 4-bromo-2-(2,3,6-trimethylphenoxy)aniline?
4-bromo-2-(2,3,6-trimethylphenoxy)aniline has a molecular weight of 306.20 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3,6-trimethylphenoxy)aniline is sourced from PubChem (CID 65342539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).