4-(5-bromo-2-methylphenoxy)-2-propoxyaniline

C16H18BrNO2 — CID 107283362

IUPAC4-(5-bromo-2-methylphenoxy)-2-propoxyaniline
SMILESCCCOc1cc(Oc2cc(Br)ccc2C)ccc1N
InChIInChI=1S/C16H18BrNO2/c1-3-8-19-16-10-13(6-7-14(16)18)20-15-9-12(17)5-4-11(15)2/h4-7,9-10H,3,8,18H2,1-2H3
InChIKeyXJCAVHZVEQLODI-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.92
Rot. Bonds5

About 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline

4-(5-bromo-2-methylphenoxy)-2-propoxyaniline (PubChem CID 107283362) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenoxy)-2-propoxyaniline
PubChem CID107283362
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name4-(5-bromo-2-methylphenoxy)-2-propoxyaniline
SMILESCCCOc1cc(Oc2cc(Br)ccc2C)ccc1N
InChIInChI=1S/C16H18BrNO2/c1-3-8-19-16-10-13(6-7-14(16)18)20-15-9-12(17)5-4-11(15)2/h4-7,9-10H,3,8,18H2,1-2H3
InChIKeyXJCAVHZVEQLODI-UHFFFAOYSA-N
XLogP4.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline 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

2-(5-bromo-2-methylphenoxy)-4-methoxyaniline
CID 107283339
4-(4-methoxyphenoxy)-2-propoxyaniline
CID 63675755
4-(4-ethoxyphenoxy)-2-propoxyaniline
CID 63676127
4-(3-methoxyphenoxy)-2-propoxyaniline
CID 63678000
4-bromo-2-(2-ethoxyethoxy)aniline
CID 65342534
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479
2-ethoxy-4-propoxyaniline
CID 63677806
4-(3-ethylphenoxy)-2-propoxyaniline
CID 63676136
4-methyl-2-propoxyaniline
CID 24698653
4-(3,4-dimethylphenoxy)-2-ethoxyaniline
CID 63676735
4-octoxy-2-propoxyaniline
CID 63676334
4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline
CID 63677601

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline?
The IUPAC name of 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline (CID 107283362) is 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline.
What is the SMILES notation for 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline?
The canonical SMILES for 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline is CCCOc1cc(Oc2cc(Br)ccc2C)ccc1N.
What is the InChIKey of 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline?
The InChIKey is XJCAVHZVEQLODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-8-19-16-10-13(6-7-14(16)18)20-15-9-12(17)5-4-11(15)2/h4-7,9-10H,3,8,18H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline?
4-(5-bromo-2-methylphenoxy)-2-propoxyaniline has a molecular weight of 336.23 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenoxy)-2-propoxyaniline is sourced from PubChem (CID 107283362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).