4-bromo-2-ethyl-N-prop-2-ynylaniline

C11H12BrN — CID 80979330

IUPAC4-bromo-2-ethyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)cc1CC
InChIInChI=1S/C11H12BrN/c1-3-7-13-11-6-5-10(12)8-9(11)4-2/h1,5-6,8,13H,4,7H2,2H3
InChIKeyFMEGJSIAAMCWAV-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.06
Rot. Bonds3

About 4-bromo-2-ethyl-N-prop-2-ynylaniline

4-bromo-2-ethyl-N-prop-2-ynylaniline (PubChem CID 80979330) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-prop-2-ynylaniline
PubChem CID80979330
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name4-bromo-2-ethyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)cc1CC
InChIInChI=1S/C11H12BrN/c1-3-7-13-11-6-5-10(12)8-9(11)4-2/h1,5-6,8,13H,4,7H2,2H3
InChIKeyFMEGJSIAAMCWAV-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-prop-2-ynylaniline
CID 62140498
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
4-bromo-N-butyl-2-ethylaniline
CID 81291753
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
4-bromo-2-ethyl-N-heptylaniline
CID 81292359
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525227
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
4-bromo-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 81292299
(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
CID 81292963
2-(4-bromo-2-ethylanilino)-N,N-dimethylacetamide
CID 80979820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-prop-2-ynylaniline?
The IUPAC name of 4-bromo-2-ethyl-N-prop-2-ynylaniline (CID 80979330) is 4-bromo-2-ethyl-N-prop-2-ynylaniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-prop-2-ynylaniline?
The canonical SMILES for 4-bromo-2-ethyl-N-prop-2-ynylaniline is C#CCNc1ccc(Br)cc1CC.
What is the InChIKey of 4-bromo-2-ethyl-N-prop-2-ynylaniline?
The InChIKey is FMEGJSIAAMCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-7-13-11-6-5-10(12)8-9(11)4-2/h1,5-6,8,13H,4,7H2,2H3.
What are the key properties of 4-bromo-2-ethyl-N-prop-2-ynylaniline?
4-bromo-2-ethyl-N-prop-2-ynylaniline has a molecular weight of 238.13 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-prop-2-ynylaniline is sourced from PubChem (CID 80979330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).