5-bromo-2-prop-2-ynoxyaniline

C9H8BrNO — CID 65430515

IUPAC5-bromo-2-prop-2-ynoxyaniline
SMILESC#CCOc1ccc(Br)cc1N
InChIInChI=1S/C9H8BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5,11H2
InChIKeyJKCQCXDJHQCABV-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.04
Rot. Bonds2

About 5-bromo-2-prop-2-ynoxyaniline

5-bromo-2-prop-2-ynoxyaniline (PubChem CID 65430515) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 5-bromo-2-prop-2-ynoxyaniline.

Molecular Properties

Compound Name5-bromo-2-prop-2-ynoxyaniline
PubChem CID65430515
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name5-bromo-2-prop-2-ynoxyaniline
SMILESC#CCOc1ccc(Br)cc1N
InChIInChI=1S/C9H8BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5,11H2
InChIKeyJKCQCXDJHQCABV-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
CID 8855100
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
5-bromo-2-hexoxyaniline
CID 28994958
5-bromo-2-(2-ethylbutoxy)aniline
CID 82926575
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375
5-bromo-2-prop-2-ynylsulfanylaniline
CID 43306186
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
4-chloro-2-prop-2-ynoxyaniline;hydrochloride
CID 72716252

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-ynoxyaniline?
The IUPAC name of 5-bromo-2-prop-2-ynoxyaniline (CID 65430515) is 5-bromo-2-prop-2-ynoxyaniline.
What is the SMILES notation for 5-bromo-2-prop-2-ynoxyaniline?
The canonical SMILES for 5-bromo-2-prop-2-ynoxyaniline is C#CCOc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-prop-2-ynoxyaniline?
The InChIKey is JKCQCXDJHQCABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5,11H2.
What are the key properties of 5-bromo-2-prop-2-ynoxyaniline?
5-bromo-2-prop-2-ynoxyaniline has a molecular weight of 226.07 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-ynoxyaniline is sourced from PubChem (CID 65430515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).