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

Name: 2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₅NO₂ — CID 60730786

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
PubChem CID	60730786
Molecular Formula	C₁₆H₁₅NO₂
Molecular Weight	253.30 g/mol
Exact Mass	253.11
IUPAC Name	2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
SMILES	N#CCc1ccc(OCC(O)c2ccccc2)cc1
InChI	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
InChIKey	NHBUBYJUKIUFJP-UHFFFAOYSA-N
XLogP	2.87
TPSA	53.25 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	253.30
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 60730786 — identifiers, structure, computed properties (public domain)

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