2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile

C14H20N2O2 — CID 84817786

IUPAC2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
SMILESCOc1cc(C(C#N)NCCC(C)C)ccc1O
InChIInChI=1S/C14H20N2O2/c1-10(2)6-7-16-12(9-15)11-4-5-13(17)14(8-11)18-3/h4-5,8,10,12,16-17H,6-7H2,1-3H3
InChIKeyWGZBQPPUGGOEOE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.60
Rot. Bonds6

About 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile

2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile (PubChem CID 84817786) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
PubChem CID84817786
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
SMILESCOc1cc(C(C#N)NCCC(C)C)ccc1O
InChIInChI=1S/C14H20N2O2/c1-10(2)6-7-16-12(9-15)11-4-5-13(17)14(8-11)18-3/h4-5,8,10,12,16-17H,6-7H2,1-3H3
InChIKeyWGZBQPPUGGOEOE-UHFFFAOYSA-N
XLogP2.60
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile 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

2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
CID 84817493
2-methoxy-4-[1-(3-methylbutylamino)ethyl]phenol
CID 43193059
2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 82020046
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
CID 62541333
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
2-methoxy-4-[1-(2-methoxyethylamino)ethyl]phenol
CID 43190162
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile
CID 43115215

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile (CID 84817786) is 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile is COc1cc(C(C#N)NCCC(C)C)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
The InChIKey is WGZBQPPUGGOEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)6-7-16-12(9-15)11-4-5-13(17)14(8-11)18-3/h4-5,8,10,12,16-17H,6-7H2,1-3H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile is sourced from PubChem (CID 84817786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).