3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile

C19H21NO2 — CID 173409764

IUPAC3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile
SMILESCCCc1c(O)cccc1OCc1ccc(CCC#N)cc1
InChIInChI=1S/C19H21NO2/c1-2-5-17-18(21)7-3-8-19(17)22-14-16-11-9-15(10-12-16)6-4-13-20/h3,7-12,21H,2,4-6,14H2,1H3
InChIKeyARHDOPCYXWACQG-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.38
Rot. Bonds7

About 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile

3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile (PubChem CID 173409764) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile
PubChem CID173409764
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile
SMILESCCCc1c(O)cccc1OCc1ccc(CCC#N)cc1
InChIInChI=1S/C19H21NO2/c1-2-5-17-18(21)7-3-8-19(17)22-14-16-11-9-15(10-12-16)6-4-13-20/h3,7-12,21H,2,4-6,14H2,1H3
InChIKeyARHDOPCYXWACQG-UHFFFAOYSA-N
XLogP4.38
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-hydroxy-2-(3-phenylpropyl)phenoxy]propanenitrile
CID 19379905
3-methoxy-2-propylphenol
CID 10607156
2-[(2,3-dipropylphenoxy)methyl]phenol
CID 67181390
6-(3-hydroxy-2-propylphenyl)hexanenitrile
CID 86162180
methyl 2-[(3-hydroxy-2-propylphenoxy)methyl]benzoate
CID 54149611
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile
CID 82185994
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
CID 19789029
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
2-[[4-(aminomethyl)phenyl]methoxy]phenol
CID 105486618

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile (CID 173409764) is 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile is CCCc1c(O)cccc1OCc1ccc(CCC#N)cc1.
What is the InChIKey of 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile?
The InChIKey is ARHDOPCYXWACQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-5-17-18(21)7-3-8-19(17)22-14-16-11-9-15(10-12-16)6-4-13-20/h3,7-12,21H,2,4-6,14H2,1H3.
What are the key properties of 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile?
3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile has a molecular weight of 295.38 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-hydroxy-2-propylphenoxy)methyl]phenyl]propanenitrile is sourced from PubChem (CID 173409764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).