3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile

C16H16N2O2 — CID 107710910

IUPAC3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C16H16N2O2/c1-10-6-7-12(9-17)8-13(10)18-11(2)16-14(19)4-3-5-15(16)20/h3-8,11,18-20H,1-2H3
InChIKeySWEKOENZYZJKPH-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.45
Rot. Bonds3

About 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile

3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile (PubChem CID 107710910) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
PubChem CID107710910
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C16H16N2O2/c1-10-6-7-12(9-17)8-13(10)18-11(2)16-14(19)4-3-5-15(16)20/h3-8,11,18-20H,1-2H3
InChIKeySWEKOENZYZJKPH-UHFFFAOYSA-N
XLogP3.45
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
4-methyl-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 55037144
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
4-[1-(5-fluoro-2-methylanilino)ethyl]benzonitrile
CID 43195440
3-(hex-5-en-2-ylamino)-4-methylbenzonitrile
CID 104586742
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
4-methyl-3-(2-methylhydrazinyl)benzonitrile
CID 143275745
3-(ethylamino)-4-methylbenzonitrile
CID 62105760

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile (CID 107710910) is 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NC(C)c1c(O)cccc1O.
What is the InChIKey of 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile?
The InChIKey is SWEKOENZYZJKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-6-7-12(9-17)8-13(10)18-11(2)16-14(19)4-3-5-15(16)20/h3-8,11,18-20H,1-2H3.
What are the key properties of 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile?
3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile is sourced from PubChem (CID 107710910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).