3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile

C14H17NO2 — CID 116929960

IUPAC3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
SMILESCCc1ccc(OC)c(CC2(C#N)COC2)c1
InChIInChI=1S/C14H17NO2/c1-3-11-4-5-13(16-2)12(6-11)7-14(8-15)9-17-10-14/h4-6H,3,7,9-10H2,1-2H3
InChIKeyZMHKJHUWSQABJC-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.34
Rot. Bonds4

About 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile

3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116929960) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116929960
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
SMILESCCc1ccc(OC)c(CC2(C#N)COC2)c1
InChIInChI=1S/C14H17NO2/c1-3-11-4-5-13(16-2)12(6-11)7-14(8-15)9-17-10-14/h4-6H,3,7,9-10H2,1-2H3
InChIKeyZMHKJHUWSQABJC-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929963
3-cyano-N-(5-ethyl-2-methoxyphenyl)oxetane-3-carboxamide
CID 115184564
1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242493
6-[(5-ethyl-2-methoxyphenyl)methyl]-6-methyl-1,4-oxazepane
CID 82303326
3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116930034
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile (CID 116929960) is 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile is CCc1ccc(OC)c(CC2(C#N)COC2)c1.
What is the InChIKey of 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is ZMHKJHUWSQABJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-11-4-5-13(16-2)12(6-11)7-14(8-15)9-17-10-14/h4-6H,3,7,9-10H2,1-2H3.
What are the key properties of 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116929960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).