4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile

C17H18N2O2 — CID 104848020

IUPAC4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)c1cc(C)ccc1O
InChIInChI=1S/C17H18N2O2/c1-11-4-7-16(20)14(8-11)12(2)19-15-6-5-13(10-18)9-17(15)21-3/h4-9,12,19-20H,1-3H3
InChIKeyKUEMCYFINALDES-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.75
Rot. Bonds4

About 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile

4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile (PubChem CID 104848020) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
PubChem CID104848020
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)c1cc(C)ccc1O
InChIInChI=1S/C17H18N2O2/c1-11-4-7-16(20)14(8-11)12(2)19-15-6-5-13(10-18)9-17(15)21-3/h4-9,12,19-20H,1-3H3
InChIKeyKUEMCYFINALDES-UHFFFAOYSA-N
XLogP3.75
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dimethoxyanilino)ethyl]-4-methylphenol
CID 43504604
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
CID 103411618
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
CID 104848354
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
CID 62104639
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104848648
3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104848182

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile (CID 104848020) is 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NC(C)c1cc(C)ccc1O.
What is the InChIKey of 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile?
The InChIKey is KUEMCYFINALDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-4-7-16(20)14(8-11)12(2)19-15-6-5-13(10-18)9-17(15)21-3/h4-9,12,19-20H,1-3H3.
What are the key properties of 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile?
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).