3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile

C14H18N2O2 — CID 115247759

IUPAC3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
SMILESCCc1cc(NCC2(C#N)COC2)ccc1OC
InChIInChI=1S/C14H18N2O2/c1-3-11-6-12(4-5-13(11)17-2)16-8-14(7-15)9-18-10-14/h4-6,16H,3,8-10H2,1-2H3
InChIKeyQGQOXOBPVXGCCS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.21
Rot. Bonds5

About 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile

3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247759) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247759
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
SMILESCCc1cc(NCC2(C#N)COC2)ccc1OC
InChIInChI=1S/C14H18N2O2/c1-3-11-6-12(4-5-13(11)17-2)16-8-14(7-15)9-18-10-14/h4-6,16H,3,8-10H2,1-2H3
InChIKeyQGQOXOBPVXGCCS-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
CID 115241931
3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929960
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
CID 115247791
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
CID 115247737
1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242493

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile (CID 115247759) is 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile is CCc1cc(NCC2(C#N)COC2)ccc1OC.
What is the InChIKey of 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is QGQOXOBPVXGCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-11-6-12(4-5-13(11)17-2)16-8-14(7-15)9-18-10-14/h4-6,16H,3,8-10H2,1-2H3.
What are the key properties of 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile?
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).