4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile

C13H18N2O3 — CID 60908540

IUPAC4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
SMILESCC(CO)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-10(8-16)15-7-12(17)9-18-13-4-2-11(6-14)3-5-13/h2-5,10,12,15-17H,7-9H2,1H3
InChIKeyRQKGPMBELTVROW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.27
Rot. Bonds7

About 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile

4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile (PubChem CID 60908540) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
PubChem CID60908540
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
SMILESCC(CO)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-10(8-16)15-7-12(17)9-18-13-4-2-11(6-14)3-5-13/h2-5,10,12,15-17H,7-9H2,1H3
InChIKeyRQKGPMBELTVROW-UHFFFAOYSA-N
XLogP0.27
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)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

4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
CID 95329703
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
CID 100844307

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile (CID 60908540) is 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile is CC(CO)NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
The InChIKey is RQKGPMBELTVROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(8-16)15-7-12(17)9-18-13-4-2-11(6-14)3-5-13/h2-5,10,12,15-17H,7-9H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 60908540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).