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

C12H16N2O2 — CID 62648148

IUPAC3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)c1ccc(O)cc1O
InChIInChI=1S/C12H16N2O2/c1-8(6-13)7-14-9(2)11-4-3-10(15)5-12(11)16/h3-5,8-9,14-16H,7H2,1-2H3
InChIKeyWHMYYVDXOXNVOV-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.91
Rot. Bonds4

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

3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile (PubChem CID 62648148) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile
PubChem CID62648148
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)c1ccc(O)cc1O
InChIInChI=1S/C12H16N2O2/c1-8(6-13)7-14-9(2)11-4-3-10(15)5-12(11)16/h3-5,8-9,14-16H,7H2,1-2H3
InChIKeyWHMYYVDXOXNVOV-UHFFFAOYSA-N
XLogP1.91
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.91
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

4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol
CID 114099388
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
2-[1-(2,4-dihydroxyphenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567781
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
CID 82773340
4-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]benzene-1,3-diol
CID 65105787
2-methyl-3-[1-(2-methylphenyl)ethylamino]propanenitrile
CID 60647997
4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 107316713
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
CID 60735142

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile (CID 62648148) is 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile is CC(C#N)CNC(C)c1ccc(O)cc1O.
What is the InChIKey of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile?
The InChIKey is WHMYYVDXOXNVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(6-13)7-14-9(2)11-4-3-10(15)5-12(11)16/h3-5,8-9,14-16H,7H2,1-2H3.
What are the key properties of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile?
3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).