5-bromo-2-(2-ethylbutoxy)aniline

C12H18BrNO — CID 82926575

IUPAC5-bromo-2-(2-ethylbutoxy)aniline
SMILESCCC(CC)COc1ccc(Br)cc1N
InChIInChI=1S/C12H18BrNO/c1-3-9(4-2)8-15-12-6-5-10(13)7-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyVQPVVGJQQWRBOE-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.85
Rot. Bonds5

About 5-bromo-2-(2-ethylbutoxy)aniline

5-bromo-2-(2-ethylbutoxy)aniline (PubChem CID 82926575) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylbutoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(2-ethylbutoxy)aniline
PubChem CID82926575
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name5-bromo-2-(2-ethylbutoxy)aniline
SMILESCCC(CC)COc1ccc(Br)cc1N
InChIInChI=1S/C12H18BrNO/c1-3-9(4-2)8-15-12-6-5-10(13)7-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyVQPVVGJQQWRBOE-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 26190377
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CID 63420992
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
5-bromo-2-prop-2-ynoxyaniline
CID 65430515
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
2-(2-amino-4-bromophenoxy)-N-ethylacetamide
CID 65430348
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylbutoxy)aniline?
The IUPAC name of 5-bromo-2-(2-ethylbutoxy)aniline (CID 82926575) is 5-bromo-2-(2-ethylbutoxy)aniline.
What is the SMILES notation for 5-bromo-2-(2-ethylbutoxy)aniline?
The canonical SMILES for 5-bromo-2-(2-ethylbutoxy)aniline is CCC(CC)COc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(2-ethylbutoxy)aniline?
The InChIKey is VQPVVGJQQWRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-9(4-2)8-15-12-6-5-10(13)7-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 5-bromo-2-(2-ethylbutoxy)aniline?
5-bromo-2-(2-ethylbutoxy)aniline has a molecular weight of 272.19 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylbutoxy)aniline is sourced from PubChem (CID 82926575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).