2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile

C15H14N2O — CID 114017959

IUPAC2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
SMILESCc1cc(NCc2ccccc2C#N)ccc1O
InChIInChI=1S/C15H14N2O/c1-11-8-14(6-7-15(11)18)17-10-13-5-3-2-4-12(13)9-16/h2-8,17-18H,10H2,1H3
InChIKeyHJVMCLFZTIDPMS-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.18
Rot. Bonds3

About 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile

2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile (PubChem CID 114017959) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
PubChem CID114017959
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
SMILESCc1cc(NCc2ccccc2C#N)ccc1O
InChIInChI=1S/C15H14N2O/c1-11-8-14(6-7-15(11)18)17-10-13-5-3-2-4-12(13)9-16/h2-8,17-18H,10H2,1H3
InChIKeyHJVMCLFZTIDPMS-UHFFFAOYSA-N
XLogP3.18
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
CID 107936058
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
CID 42919621
2-[(3-chloroanilino)methyl]benzonitrile
CID 28580577
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
4-[[2-(ethoxymethyl)phenyl]methylamino]-2-methylbenzonitrile
CID 81269742
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile?
The IUPAC name of 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile (CID 114017959) is 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile is Cc1cc(NCc2ccccc2C#N)ccc1O.
What is the InChIKey of 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile?
The InChIKey is HJVMCLFZTIDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-11-8-14(6-7-15(11)18)17-10-13-5-3-2-4-12(13)9-16/h2-8,17-18H,10H2,1H3.
What are the key properties of 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile?
2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 114017959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).