4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile

C16H16N2O — CID 43288570

IUPAC4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
SMILESCN(CC(O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-18(15-5-3-2-4-6-15)12-16(19)14-9-7-13(11-17)8-10-14/h2-10,16,19H,12H2,1H3
InChIKeyPLXZTNUCVCKIEU-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.73
Rot. Bonds4

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

4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile (PubChem CID 43288570) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
PubChem CID43288570
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
SMILESCN(CC(O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-18(15-5-3-2-4-6-15)12-16(19)14-9-7-13(11-17)8-10-14/h2-10,16,19H,12H2,1H3
InChIKeyPLXZTNUCVCKIEU-UHFFFAOYSA-N
XLogP2.73
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
CID 43295785
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
4-[2-[1-cyclopropylethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 43569122
4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
CID 112514381

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile (CID 43288570) is 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile is CN(CC(O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile?
The InChIKey is PLXZTNUCVCKIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-18(15-5-3-2-4-6-15)12-16(19)14-9-7-13(11-17)8-10-14/h2-10,16,19H,12H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile?
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile is sourced from PubChem (CID 43288570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).