4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile

C16H16N2O — CID 43201433

IUPAC4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
SMILESCc1ccc(C(C)Nc2ccc(C#N)cc2)c(O)c1
InChIInChI=1S/C16H16N2O/c1-11-3-8-15(16(19)9-11)12(2)18-14-6-4-13(10-17)5-7-14/h3-9,12,18-19H,1-2H3
InChIKeyVTNTUSJRSHDWOI-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.75
Rot. Bonds3

About 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile

4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile (PubChem CID 43201433) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
PubChem CID43201433
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
SMILESCc1ccc(C(C)Nc2ccc(C#N)cc2)c(O)c1
InChIInChI=1S/C16H16N2O/c1-11-3-8-15(16(19)9-11)12(2)18-14-6-4-13(10-17)5-7-14/h3-9,12,18-19H,1-2H3
InChIKeyVTNTUSJRSHDWOI-UHFFFAOYSA-N
XLogP3.75
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
CID 62104639
2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
CID 63332922
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
CID 65435702
2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile
CID 43722347
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
2-[1-(2,3-dihydro-1-benzofuran-5-ylamino)ethyl]-5-methylphenol
CID 43732552
4-[1-(2,5-dimethylphenyl)ethylamino]phenol
CID 43742646
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
[3-[1-(2-hydroxy-4-methylphenyl)ethylamino]phenyl]urea
CID 43744448

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile (CID 43201433) is 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile is Cc1ccc(C(C)Nc2ccc(C#N)cc2)c(O)c1.
What is the InChIKey of 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile?
The InChIKey is VTNTUSJRSHDWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-3-8-15(16(19)9-11)12(2)18-14-6-4-13(10-17)5-7-14/h3-9,12,18-19H,1-2H3.
What are the key properties of 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile?
4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43201433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).