3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile

C15H21NO3 — CID 174619722

IUPAC3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
SMILESCCC(O)CCCOc1cccc(C(O)CC#N)c1
InChIInChI=1S/C15H21NO3/c1-2-13(17)6-4-10-19-14-7-3-5-12(11-14)15(18)8-9-16/h3,5,7,11,13,15,17-18H,2,4,6,8,10H2,1H3
InChIKeyQGKNYKLYMZFZDF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds8

About 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile

3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile (PubChem CID 174619722) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
PubChem CID174619722
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
SMILESCCC(O)CCCOc1cccc(C(O)CC#N)c1
InChIInChI=1S/C15H21NO3/c1-2-13(17)6-4-10-19-14-7-3-5-12(11-14)15(18)8-9-16/h3,5,7,11,13,15,17-18H,2,4,6,8,10H2,1H3
InChIKeyQGKNYKLYMZFZDF-UHFFFAOYSA-N
XLogP2.56
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile 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

3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
CID 67316257
6-(3-fluorophenoxy)hexan-3-ol
CID 106802653
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
6-(3-tert-butylphenoxy)hexan-3-ol
CID 106802689
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile
CID 90406404
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
5-[3-(dimethylamino)phenoxy]-3-hydroxypentanenitrile
CID 112508200

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile (CID 174619722) is 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile is CCC(O)CCCOc1cccc(C(O)CC#N)c1.
What is the InChIKey of 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile?
The InChIKey is QGKNYKLYMZFZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-13(17)6-4-10-19-14-7-3-5-12(11-14)15(18)8-9-16/h3,5,7,11,13,15,17-18H,2,4,6,8,10H2,1H3.
What are the key properties of 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile?
3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile has a molecular weight of 263.34 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile is sourced from PubChem (CID 174619722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).