3-bromo-5-(2-methoxyethoxy)aniline

C9H12BrNO2 — CID 103588174

IUPAC3-bromo-5-(2-methoxyethoxy)aniline
SMILESCOCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C9H12BrNO2/c1-12-2-3-13-9-5-7(10)4-8(11)6-9/h4-6H,2-3,11H2,1H3
InChIKeyXGUSPSZYIAVPBQ-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.06
Rot. Bonds4

About 3-bromo-5-(2-methoxyethoxy)aniline

3-bromo-5-(2-methoxyethoxy)aniline (PubChem CID 103588174) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxyethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-methoxyethoxy)aniline
PubChem CID103588174
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-5-(2-methoxyethoxy)aniline
SMILESCOCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C9H12BrNO2/c1-12-2-3-13-9-5-7(10)4-8(11)6-9/h4-6H,2-3,11H2,1H3
InChIKeyXGUSPSZYIAVPBQ-UHFFFAOYSA-N
XLogP2.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 103588250
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
1-bromo-3-(2-methoxyethoxy)-5-methylsulfanylbenzene
CID 162523352
1-[3-amino-5-(2-methoxyethoxy)phenyl]ethanone
CID 88985945
3-bromo-5-(2-cyclopropylethoxy)aniline
CID 103588286
5-(3-amino-5-bromophenoxy)pentanenitrile
CID 103588013
3-bromo-5-(2,2-difluoroethoxy)aniline
CID 99770347

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methoxyethoxy)aniline?
The IUPAC name of 3-bromo-5-(2-methoxyethoxy)aniline (CID 103588174) is 3-bromo-5-(2-methoxyethoxy)aniline.
What is the SMILES notation for 3-bromo-5-(2-methoxyethoxy)aniline?
The canonical SMILES for 3-bromo-5-(2-methoxyethoxy)aniline is COCCOc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-methoxyethoxy)aniline?
The InChIKey is XGUSPSZYIAVPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-12-2-3-13-9-5-7(10)4-8(11)6-9/h4-6H,2-3,11H2,1H3.
What are the key properties of 3-bromo-5-(2-methoxyethoxy)aniline?
3-bromo-5-(2-methoxyethoxy)aniline has a molecular weight of 246.10 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methoxyethoxy)aniline is sourced from PubChem (CID 103588174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).