3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile

C14H18N2O3 — CID 115247782

IUPAC3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
SMILESCOc1cc(C)c(NCC2(C#N)COC2)cc1OC
InChIInChI=1S/C14H18N2O3/c1-10-4-12(17-2)13(18-3)5-11(10)16-7-14(6-15)8-19-9-14/h4-5,16H,7-9H2,1-3H3
InChIKeyUDCKLHIHWXORRM-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.96
Rot. Bonds5

About 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile

3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247782) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247782
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
SMILESCOc1cc(C)c(NCC2(C#N)COC2)cc1OC
InChIInChI=1S/C14H18N2O3/c1-10-4-12(17-2)13(18-3)5-11(10)16-7-14(6-15)8-19-9-14/h4-5,16H,7-9H2,1-3H3
InChIKeyUDCKLHIHWXORRM-UHFFFAOYSA-N
XLogP1.96
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245026
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247835
1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242026
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248282
[3-[(2-methoxy-4,5-dimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248783
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
1-[(2-methoxy-4,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115241999
[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol
CID 81401104
2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873637

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile (CID 115247782) is 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile is COc1cc(C)c(NCC2(C#N)COC2)cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is UDCKLHIHWXORRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-4-12(17-2)13(18-3)5-11(10)16-7-14(6-15)8-19-9-14/h4-5,16H,7-9H2,1-3H3.
What are the key properties of 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile?
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).