2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile

C16H24N2O3 — CID 107152676

IUPAC2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
SMILESCC(C)CC(O)CNCC(O)COc1ccccc1C#N
InChIInChI=1S/C16H24N2O3/c1-12(2)7-14(19)9-18-10-15(20)11-21-16-6-4-3-5-13(16)8-17/h3-6,12,14-15,18-20H,7,9-11H2,1-2H3
InChIKeyGZGJUYSTFBECHE-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.29
Rot. Bonds9

About 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile

2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile (PubChem CID 107152676) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
PubChem CID107152676
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
SMILESCC(C)CC(O)CNCC(O)COc1ccccc1C#N
InChIInChI=1S/C16H24N2O3/c1-12(2)7-14(19)9-18-10-15(20)11-21-16-6-4-3-5-13(16)8-17/h3-6,12,14-15,18-20H,7,9-11H2,1-2H3
InChIKeyGZGJUYSTFBECHE-UHFFFAOYSA-N
XLogP1.29
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]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-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
CID 82873099
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile (CID 107152676) is 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile is CC(C)CC(O)CNCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile?
The InChIKey is GZGJUYSTFBECHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)7-14(19)9-18-10-15(20)11-21-16-6-4-3-5-13(16)8-17/h3-6,12,14-15,18-20H,7,9-11H2,1-2H3.
What are the key properties of 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile?
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 107152676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).