3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile

C13H17BrN2O — CID 82970578

IUPAC3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
SMILESCC(O)c1cc(Br)ccc1N(C)C(C)CC#N
InChIInChI=1S/C13H17BrN2O/c1-9(6-7-15)16(3)13-5-4-11(14)8-12(13)10(2)17/h4-5,8-10,17H,6H2,1-3H3
InChIKeyDQKOQVFFPVUXEE-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.24
Rot. Bonds4

About 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile

3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile (PubChem CID 82970578) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile.

Molecular Properties

Compound Name3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
PubChem CID82970578
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
SMILESCC(O)c1cc(Br)ccc1N(C)C(C)CC#N
InChIInChI=1S/C13H17BrN2O/c1-9(6-7-15)16(3)13-5-4-11(14)8-12(13)10(2)17/h4-5,8-10,17H,6H2,1-3H3
InChIKeyDQKOQVFFPVUXEE-UHFFFAOYSA-N
XLogP3.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
1-[5-bromo-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]phenyl]ethanol
CID 82970659
1-[4-bromo-2-[methyl(4-methylpentan-2-yl)amino]phenyl]ethanol
CID 82971146
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
1-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]-2-methylpropan-2-ol
CID 82970441
1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol
CID 82970518
3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
CID 82970933
3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
CID 104776572

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
The IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile (CID 82970578) is 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile.
What is the SMILES notation for 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
The canonical SMILES for 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile is CC(O)c1cc(Br)ccc1N(C)C(C)CC#N.
What is the InChIKey of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
The InChIKey is DQKOQVFFPVUXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(6-7-15)16(3)13-5-4-11(14)8-12(13)10(2)17/h4-5,8-10,17H,6H2,1-3H3.
What are the key properties of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile is sourced from PubChem (CID 82970578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).