2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile

C16H15NO2 — CID 60730786

IUPAC2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c17-11-10-13-6-8-15(9-7-13)19-12-16(18)14-4-2-1-3-5-14/h1-9,16,18H,10,12H2
InChIKeyNHBUBYJUKIUFJP-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile

2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile (PubChem CID 60730786) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
PubChem CID60730786
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c17-11-10-13-6-8-15(9-7-13)19-12-16(18)14-4-2-1-3-5-14/h1-9,16,18H,10,12H2
InChIKeyNHBUBYJUKIUFJP-UHFFFAOYSA-N
XLogP2.87
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
2-[4-(2-methoxyethyl)phenoxy]-1-phenylethanol
CID 60730618
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
2-phenoxy-1-(4-propylphenyl)ethanol
CID 54943234
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
2-[4-[(2R)-2-hydroxy-3-quinolin-2-ylsulfanylpropoxy]phenyl]acetonitrile
CID 40661638
ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate
CID 144781228
2-[4-(1-phenylethyl)phenyl]acetonitrile
CID 22408223
2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
CID 109416753
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
2-fluoro-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 107675226

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile (CID 60730786) is 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile is N#CCc1ccc(OCC(O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile?
The InChIKey is NHBUBYJUKIUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c17-11-10-13-6-8-15(9-7-13)19-12-16(18)14-4-2-1-3-5-14/h1-9,16,18H,10,12H2.
What are the key properties of 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile?
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile is sourced from PubChem (CID 60730786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).