3-(4-bromo-2-methylphenoxy)-5-methoxyaniline

C14H14BrNO2 — CID 80749253

IUPAC3-(4-bromo-2-methylphenoxy)-5-methoxyaniline
SMILESCOc1cc(N)cc(Oc2ccc(Br)cc2C)c1
InChIInChI=1S/C14H14BrNO2/c1-9-5-10(15)3-4-14(9)18-13-7-11(16)6-12(8-13)17-2/h3-8H,16H2,1-2H3
InChIKeyQFEQTOBVIQRGEW-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.14
Rot. Bonds3

About 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline

3-(4-bromo-2-methylphenoxy)-5-methoxyaniline (PubChem CID 80749253) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenoxy)-5-methoxyaniline
PubChem CID80749253
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name3-(4-bromo-2-methylphenoxy)-5-methoxyaniline
SMILESCOc1cc(N)cc(Oc2ccc(Br)cc2C)c1
InChIInChI=1S/C14H14BrNO2/c1-9-5-10(15)3-4-14(9)18-13-7-11(16)6-12(8-13)17-2/h3-8H,16H2,1-2H3
InChIKeyQFEQTOBVIQRGEW-UHFFFAOYSA-N
XLogP4.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.14
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-methylphenoxy)-5-propan-2-yloxyaniline
CID 80749146
2,4-dibromo-1-(3-bromo-5-methoxyphenoxy)benzene
CID 132934312
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
5-bromo-2-(4-methoxyphenoxy)aniline
CID 26190467
1-[4-bromo-2-(chloromethyl)phenoxy]-3,5-dimethoxybenzene
CID 20631724
3-(2,4-dibromophenoxy)-5-ethoxyaniline
CID 80747735
1-[5-bromo-2-(3,5-dimethoxyphenoxy)phenyl]ethanone
CID 82956350
(1R)-1-[4-(4-bromo-2-methylphenoxy)phenyl]ethanamine
CID 78938448
O-(4-bromo-2-methylphenyl)hydroxylamine
CID 130500330
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
4-(3,5-dimethoxyphenoxy)-3-methylbenzaldehyde
CID 62122305
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline?
The IUPAC name of 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline (CID 80749253) is 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline.
What is the SMILES notation for 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline?
The canonical SMILES for 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline is COc1cc(N)cc(Oc2ccc(Br)cc2C)c1.
What is the InChIKey of 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline?
The InChIKey is QFEQTOBVIQRGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9-5-10(15)3-4-14(9)18-13-7-11(16)6-12(8-13)17-2/h3-8H,16H2,1-2H3.
What are the key properties of 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline?
3-(4-bromo-2-methylphenoxy)-5-methoxyaniline has a molecular weight of 308.18 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenoxy)-5-methoxyaniline is sourced from PubChem (CID 80749253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).