2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile

C13H18N2O2 — CID 106253939

IUPAC2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
SMILESCOCCC(C)(O)CNc1ccccc1C#N
InChIInChI=1S/C13H18N2O2/c1-13(16,7-8-17-2)10-15-12-6-4-3-5-11(12)9-14/h3-6,15-16H,7-8,10H2,1-2H3
InChIKeyFUWGBVIQCRVEGT-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.76
Rot. Bonds6

About 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile (PubChem CID 106253939) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
PubChem CID106253939
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
SMILESCOCCC(C)(O)CNc1ccccc1C#N
InChIInChI=1S/C13H18N2O2/c1-13(16,7-8-17-2)10-15-12-6-4-3-5-11(12)9-14/h3-6,15-16H,7-8,10H2,1-2H3
InChIKeyFUWGBVIQCRVEGT-UHFFFAOYSA-N
XLogP1.76
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile 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-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
CID 55068379
3-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyridazine-4-carbonitrile
CID 106254321
1-(3-amino-2-methylanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250587
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
1-(2-amino-3-fluoroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250724
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile
CID 106254224
2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]benzonitrile
CID 114112946
2-(2-cyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 60710986
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
N-(2-cyanophenyl)-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959798

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile (CID 106253939) is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile is COCCC(C)(O)CNc1ccccc1C#N.
What is the InChIKey of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile?
The InChIKey is FUWGBVIQCRVEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(16,7-8-17-2)10-15-12-6-4-3-5-11(12)9-14/h3-6,15-16H,7-8,10H2,1-2H3.
What are the key properties of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile?
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 106253939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).