3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile

C14H17NO2 — CID 116929963

IUPAC3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
SMILESCCOc1ccc(CC2(C#N)COC2)cc1C
InChIInChI=1S/C14H17NO2/c1-3-17-13-5-4-12(6-11(13)2)7-14(8-15)9-16-10-14/h4-6H,3,7,9-10H2,1-2H3
InChIKeyLOOXEVCDFKENIT-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.48
Rot. Bonds4

About 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile

3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116929963) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116929963
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
SMILESCCOc1ccc(CC2(C#N)COC2)cc1C
InChIInChI=1S/C14H17NO2/c1-3-17-13-5-4-12(6-11(13)2)7-14(8-15)9-16-10-14/h4-6H,3,7,9-10H2,1-2H3
InChIKeyLOOXEVCDFKENIT-UHFFFAOYSA-N
XLogP2.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929960
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
3-[(4-amino-3-sulfanylphenyl)methyl]oxetane-3-carbonitrile
CID 116998451
1-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873822
2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]-N-methylethanamine
CID 116869656
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
1-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]ethanamine
CID 116869361
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248057

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile (CID 116929963) is 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile is CCOc1ccc(CC2(C#N)COC2)cc1C.
What is the InChIKey of 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is LOOXEVCDFKENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-17-13-5-4-12(6-11(13)2)7-14(8-15)9-16-10-14/h4-6H,3,7,9-10H2,1-2H3.
What are the key properties of 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile?
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116929963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).