3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline

C15H16BrNO3 — CID 103588250

IUPAC3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
SMILESCOc1ccc(OCCOc2cc(N)cc(Br)c2)cc1
InChIInChI=1S/C15H16BrNO3/c1-18-13-2-4-14(5-3-13)19-6-7-20-15-9-11(16)8-12(17)10-15/h2-5,8-10H,6-7,17H2,1H3
InChIKeyCEDPMMXKXNYCND-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.50
Rot. Bonds6

About 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline

3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline (PubChem CID 103588250) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
PubChem CID103588250
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
SMILESCOc1ccc(OCCOc2cc(N)cc(Br)c2)cc1
InChIInChI=1S/C15H16BrNO3/c1-18-13-2-4-14(5-3-13)19-6-7-20-15-9-11(16)8-12(17)10-15/h2-5,8-10H,6-7,17H2,1H3
InChIKeyCEDPMMXKXNYCND-UHFFFAOYSA-N
XLogP3.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
3-bromo-5-octoxyaniline
CID 103588114
3-(3-amino-5-bromophenoxy)propan-1-ol
CID 103588186
3-bromo-5-(2-ethylsulfonylethoxy)aniline
CID 103588124
3-bromo-5-(3-ethoxypropoxy)aniline
CID 103588246
3-bromo-5-(2-ethylsulfanylethoxy)aniline
CID 103588150
5-bromo-2-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]-1,3-dimethylbenzene
CID 2282940
3-bromo-5-(2-cyclopropylethoxy)aniline
CID 103588286
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline?
The IUPAC name of 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline (CID 103588250) is 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline.
What is the SMILES notation for 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline?
The canonical SMILES for 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline is COc1ccc(OCCOc2cc(N)cc(Br)c2)cc1.
What is the InChIKey of 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline?
The InChIKey is CEDPMMXKXNYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-18-13-2-4-14(5-3-13)19-6-7-20-15-9-11(16)8-12(17)10-15/h2-5,8-10H,6-7,17H2,1H3.
What are the key properties of 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline?
3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline has a molecular weight of 338.20 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline is sourced from PubChem (CID 103588250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).