2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile

C14H17NO2 — CID 43422058

IUPAC2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C14H17NO2/c15-9-8-12-4-6-13(7-5-12)17-11-14-3-1-2-10-16-14/h4-7,14H,1-3,8,10-11H2
InChIKeyWPMPJFAKKKNVLY-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile

2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile (PubChem CID 43422058) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
PubChem CID43422058
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C14H17NO2/c15-9-8-12-4-6-13(7-5-12)17-11-14-3-1-2-10-16-14/h4-7,14H,1-3,8,10-11H2
InChIKeyWPMPJFAKKKNVLY-UHFFFAOYSA-N
XLogP2.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 78811024
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856534
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
4-(oxolan-2-ylmethoxy)pyridine-2-carbonitrile
CID 62936750
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile (CID 43422058) is 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile is N#CCc1ccc(OCC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile?
The InChIKey is WPMPJFAKKKNVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c15-9-8-12-4-6-13(7-5-12)17-11-14-3-1-2-10-16-14/h4-7,14H,1-3,8,10-11H2.
What are the key properties of 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile?
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile is sourced from PubChem (CID 43422058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).