4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile

C16H16N2O — CID 62981699

IUPAC4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
SMILESCC(O)c1ccccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H16N2O/c1-12(19)15-5-3-4-6-16(15)18(2)14-9-7-13(11-17)8-10-14/h3-10,12,19H,1-2H3
InChIKeyZGNHHVZODOHDQE-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.38
Rot. Bonds3

About 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile

4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile (PubChem CID 62981699) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
PubChem CID62981699
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
SMILESCC(O)c1ccccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H16N2O/c1-12(19)15-5-3-4-6-16(15)18(2)14-9-7-13(11-17)8-10-14/h3-10,12,19H,1-2H3
InChIKeyZGNHHVZODOHDQE-UHFFFAOYSA-N
XLogP3.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62981172
(1R)-1-[2-(3-fluoro-N-methylanilino)phenyl]ethanol
CID 55184502
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 82970870
4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
CID 78935603
4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
CID 62970392
4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile
CID 78939225
4-[dibenzofuran-1-yl(methyl)amino]benzonitrile
CID 170263045
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
CID 62970546
(1S)-1-[2-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 63371150
(1S)-1-[2-(N-methylanilino)phenyl]propan-1-ol
CID 103959642

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
The IUPAC name of 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile (CID 62981699) is 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile is CC(O)c1ccccc1N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
The InChIKey is ZGNHHVZODOHDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12(19)15-5-3-4-6-16(15)18(2)14-9-7-13(11-17)8-10-14/h3-10,12,19H,1-2H3.
What are the key properties of 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile is sourced from PubChem (CID 62981699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).