2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile

C13H13N3O2 — CID 81170413

IUPAC2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCc1ccon1
InChIInChI=1S/C13H13N3O2/c14-6-8-17-13-4-2-1-3-11(13)9-15-10-12-5-7-18-16-12/h1-5,7,15H,8-10H2
InChIKeyKKWWBRWHVZIHRM-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.87
Rot. Bonds6

About 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile

2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile (PubChem CID 81170413) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
PubChem CID81170413
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCc1ccon1
InChIInChI=1S/C13H13N3O2/c14-6-8-17-13-4-2-1-3-11(13)9-15-10-12-5-7-18-16-12/h1-5,7,15H,8-10H2
InChIKeyKKWWBRWHVZIHRM-UHFFFAOYSA-N
XLogP1.87
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(5-methylpyrazin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 62847895
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile
CID 60917756
1-(1,2-oxazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 79494954
2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
CID 66176329
N-[(2-cyclopropylphenyl)methyl]-1-(1,2-oxazol-3-yl)methanamine
CID 79889646
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
CID 105414765
2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
CID 83211795
2-(2-ethylphenoxy)acetonitrile
CID 22688439
2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 54908924

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile (CID 81170413) is 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNCc1ccon1.
What is the InChIKey of 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is KKWWBRWHVZIHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-6-8-17-13-4-2-1-3-11(13)9-15-10-12-5-7-18-16-12/h1-5,7,15H,8-10H2.
What are the key properties of 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81170413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).