3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline

C16H17Br2NO — CID 63404158

IUPAC3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline
SMILESCc1cc(C)c(COc2c(Br)cc(N)cc2Br)c(C)c1
InChIInChI=1S/C16H17Br2NO/c1-9-4-10(2)13(11(3)5-9)8-20-16-14(17)6-12(19)7-15(16)18/h4-7H,8,19H2,1-3H3
InChIKeyDWVQTNIZSBRDKD-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.30
Rot. Bonds3

About 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline

3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline (PubChem CID 63404158) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline.

Molecular Properties

Compound Name3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline
PubChem CID63404158
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline
SMILESCc1cc(C)c(COc2c(Br)cc(N)cc2Br)c(C)c1
InChIInChI=1S/C16H17Br2NO/c1-9-4-10(2)13(11(3)5-9)8-20-16-14(17)6-12(19)7-15(16)18/h4-7H,8,19H2,1-3H3
InChIKeyDWVQTNIZSBRDKD-UHFFFAOYSA-N
XLogP5.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline?
The IUPAC name of 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline (CID 63404158) is 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline.
What is the SMILES notation for 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline?
The canonical SMILES for 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline is Cc1cc(C)c(COc2c(Br)cc(N)cc2Br)c(C)c1.
What is the InChIKey of 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline?
The InChIKey is DWVQTNIZSBRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-9-4-10(2)13(11(3)5-9)8-20-16-14(17)6-12(19)7-15(16)18/h4-7H,8,19H2,1-3H3.
What are the key properties of 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline?
3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline has a molecular weight of 399.13 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(2,4,6-trimethylphenyl)methoxy]aniline is sourced from PubChem (CID 63404158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).