3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline

C14H13BrClNO2 — CID 65322559

IUPAC3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline
SMILESCOc1ccc(Br)c(COc2cc(N)ccc2Cl)c1
InChIInChI=1S/C14H13BrClNO2/c1-18-11-3-4-12(15)9(6-11)8-19-14-7-10(17)2-5-13(14)16/h2-7H,8,17H2,1H3
InChIKeyUXIIPSBOXHOWLI-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline

3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline (PubChem CID 65322559) has the molecular formula C14H13BrClNO2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline
PubChem CID65322559
Molecular FormulaC14H13BrClNO2
Molecular Weight342.62 g/mol
Exact Mass340.98
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline
SMILESCOc1ccc(Br)c(COc2cc(N)ccc2Cl)c1
InChIInChI=1S/C14H13BrClNO2/c1-18-11-3-4-12(15)9(6-11)8-19-14-7-10(17)2-5-13(14)16/h2-7H,8,17H2,1H3
InChIKeyUXIIPSBOXHOWLI-UHFFFAOYSA-N
XLogP4.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.27
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

4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
1-bromo-2-[(2,3-dichlorophenoxy)methyl]-4-methoxybenzene
CID 65326523
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094
1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
CID 114321028
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
CID 65322766
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
1-[(2-bromo-5-methoxyphenyl)methoxy]-5-methoxynaphthalene
CID 22728210
[3,5-dibromo-4-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741569
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
4-[(2-bromo-5-methoxyphenyl)methoxy]-2-fluoroaniline
CID 65322368
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
4-chloro-3-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]aniline
CID 82891927

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline (CID 65322559) is 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline is COc1ccc(Br)c(COc2cc(N)ccc2Cl)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline?
The InChIKey is UXIIPSBOXHOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2/c1-18-11-3-4-12(15)9(6-11)8-19-14-7-10(17)2-5-13(14)16/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline?
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline has a molecular weight of 342.62 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline is sourced from PubChem (CID 65322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).