2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile

C14H18N2O2 — CID 43778465

IUPAC2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNC1CCOCC1
InChIInChI=1S/C14H18N2O2/c15-7-10-18-14-4-2-1-3-12(14)11-16-13-5-8-17-9-6-13/h1-4,13,16H,5-6,8-11H2
InChIKeyXBRZDANYQACSNF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.86
Rot. Bonds5

About 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile

2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 43778465) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
PubChem CID43778465
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNC1CCOCC1
InChIInChI=1S/C14H18N2O2/c15-7-10-18-14-4-2-1-3-12(14)11-16-13-5-8-17-9-6-13/h1-4,13,16H,5-6,8-11H2
InChIKeyXBRZDANYQACSNF-UHFFFAOYSA-N
XLogP1.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626
2-[2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 107849941
2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43223576
2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile
CID 43435306
2-[2-[[(2-ethylcyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43434087
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 54908924
4-[(2-prop-2-ynoxyphenyl)methylamino]cyclohexan-1-ol
CID 28615243
N-[[2-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63558326
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 61391071

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile (CID 43778465) is 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNC1CCOCC1.
What is the InChIKey of 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is XBRZDANYQACSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-7-10-18-14-4-2-1-3-12(14)11-16-13-5-8-17-9-6-13/h1-4,13,16H,5-6,8-11H2.
What are the key properties of 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile?
2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43778465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).