3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile

C18H19NO2 — CID 19379905

IUPAC3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile
SMILESN#CCCOc1cccc(O)c1CCCc1ccccc1
InChIInChI=1S/C18H19NO2/c19-13-6-14-21-18-12-5-11-17(20)16(18)10-4-9-15-7-2-1-3-8-15/h1-3,5,7-8,11-12,20H,4,6,9-10,14H2
InChIKeyPUYZCKINUMURQR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.86
Rot. Bonds7

About 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile

3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile (PubChem CID 19379905) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile
PubChem CID19379905
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile
SMILESN#CCCOc1cccc(O)c1CCCc1ccccc1
InChIInChI=1S/C18H19NO2/c19-13-6-14-21-18-12-5-11-17(20)16(18)10-4-9-15-7-2-1-3-8-15/h1-3,5,7-8,11-12,20H,4,6,9-10,14H2
InChIKeyPUYZCKINUMURQR-UHFFFAOYSA-N
XLogP3.86
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile
CID 173409764
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
3-methoxy-2-(2-phenylethyl)phenol
CID 44887037
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
2-cyano-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 168520539
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
CID 54856302
3-ethoxy-2-pentylphenol;toluene
CID 174953910
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
2-cyano-N-[[2-(3-phenylpropoxy)phenyl]methyl]acetamide
CID 22683914
2-cyano-N-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]acetamide
CID 22686205
4-(2-phenylphenoxy)butanenitrile
CID 14751947
N-methyl-2-(3-phenylpropoxy)aniline
CID 54803384

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile?
The IUPAC name of 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile (CID 19379905) is 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile.
What is the SMILES notation for 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile?
The canonical SMILES for 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile is N#CCCOc1cccc(O)c1CCCc1ccccc1.
What is the InChIKey of 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile?
The InChIKey is PUYZCKINUMURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c19-13-6-14-21-18-12-5-11-17(20)16(18)10-4-9-15-7-2-1-3-8-15/h1-3,5,7-8,11-12,20H,4,6,9-10,14H2.
What are the key properties of 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile?
3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile has a molecular weight of 281.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile is sourced from PubChem (CID 19379905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).