2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile

C14H18N2O2 — CID 54931993

IUPAC2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCC2CCOC2)cc1
InChIInChI=1S/C14H18N2O2/c15-6-8-18-14-3-1-12(2-4-14)9-16-10-13-5-7-17-11-13/h1-4,13,16H,5,7-11H2
InChIKeyZIMODGBSXHSLDD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.72
Rot. Bonds6

About 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile

2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile (PubChem CID 54931993) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile
PubChem CID54931993
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCC2CCOC2)cc1
InChIInChI=1S/C14H18N2O2/c15-6-8-18-14-3-1-12(2-4-14)9-16-10-13-5-7-17-11-13/h1-4,13,16H,5,7-11H2
InChIKeyZIMODGBSXHSLDD-UHFFFAOYSA-N
XLogP1.72
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile (CID 54931993) is 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNCC2CCOC2)cc1.
What is the InChIKey of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is ZIMODGBSXHSLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-6-8-18-14-3-1-12(2-4-14)9-16-10-13-5-7-17-11-13/h1-4,13,16H,5,7-11H2.
What are the key properties of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile?
2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(oxolan-3-ylmethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 54931993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).