3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile

C13H17BrN2O — CID 82970933

IUPAC3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
SMILESCCN(CCC#N)c1cc(Br)ccc1C(C)O
InChIInChI=1S/C13H17BrN2O/c1-3-16(8-4-7-15)13-9-11(14)5-6-12(13)10(2)17/h5-6,9-10,17H,3-4,8H2,1-2H3
InChIKeyNQKMIEINYPPPHU-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.24
Rot. Bonds5

About 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile

3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile (PubChem CID 82970933) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
PubChem CID82970933
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
SMILESCCN(CCC#N)c1cc(Br)ccc1C(C)O
InChIInChI=1S/C13H17BrN2O/c1-3-16(8-4-7-15)13-9-11(14)5-6-12(13)10(2)17/h5-6,9-10,17H,3-4,8H2,1-2H3
InChIKeyNQKMIEINYPPPHU-UHFFFAOYSA-N
XLogP3.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
CID 107081827
3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 82968144
2-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]-N-methylacetamide
CID 82969371
1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol
CID 82970518
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
1-[4-bromo-2-[methyl(4-methylpentan-2-yl)amino]phenyl]ethanol
CID 82971146
5-bromo-N,N-diethyl-2-[1-(ethylamino)ethyl]aniline
CID 82971768
1-[4-bromo-2-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 82969724
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 82956629
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
CID 82971235
1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 82971014

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile (CID 82970933) is 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile is CCN(CCC#N)c1cc(Br)ccc1C(C)O.
What is the InChIKey of 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile?
The InChIKey is NQKMIEINYPPPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-16(8-4-7-15)13-9-11(14)5-6-12(13)10(2)17/h5-6,9-10,17H,3-4,8H2,1-2H3.
What are the key properties of 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile?
3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile is sourced from PubChem (CID 82970933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).