3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile

C17H18N2O — CID 62104639

IUPAC3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C(C)Nc2cc(C#N)ccc2C)c(O)c1
InChIInChI=1S/C17H18N2O/c1-11-4-7-15(17(20)8-11)13(3)19-16-9-14(10-18)6-5-12(16)2/h4-9,13,19-20H,1-3H3
InChIKeyTVYKPJWBFNACNO-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.05
Rot. Bonds3

About 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile

3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile (PubChem CID 62104639) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
PubChem CID62104639
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C(C)Nc2cc(C#N)ccc2C)c(O)c1
InChIInChI=1S/C17H18N2O/c1-11-4-7-15(17(20)8-11)13(3)19-16-9-14(10-18)6-5-12(16)2/h4-9,13,19-20H,1-3H3
InChIKeyTVYKPJWBFNACNO-UHFFFAOYSA-N
XLogP4.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
CID 43201433
3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 107710910
2-[1-(2,5-dimethylanilino)ethyl]phenol
CID 43196548
2-[1-(2,5-dimethylanilino)ethyl]-5-methoxyphenol
CID 43201643
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
CID 63332922
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile (CID 62104639) is 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile is Cc1ccc(C(C)Nc2cc(C#N)ccc2C)c(O)c1.
What is the InChIKey of 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile?
The InChIKey is TVYKPJWBFNACNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11-4-7-15(17(20)8-11)13(3)19-16-9-14(10-18)6-5-12(16)2/h4-9,13,19-20H,1-3H3.
What are the key properties of 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile?
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62104639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).