3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile

C15H20N2O2 — CID 115247896

IUPAC3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(N(C)CC2(C#N)COC2)c(C)c1C
InChIInChI=1S/C15H20N2O2/c1-11-12(2)14(18-4)6-5-13(11)17(3)8-15(7-16)9-19-10-15/h5-6H,8-10H2,1-4H3
InChIKeyJIMHRCVYJDWGIS-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.29
Rot. Bonds4

About 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile

3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247896) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247896
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(N(C)CC2(C#N)COC2)c(C)c1C
InChIInChI=1S/C15H20N2O2/c1-11-12(2)14(18-4)6-5-13(11)17(3)8-15(7-16)9-19-10-15/h5-6H,8-10H2,1-4H3
InChIKeyJIMHRCVYJDWGIS-UHFFFAOYSA-N
XLogP2.29
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-aminocyclopropyl)methyl]-4-methoxy-N,2,3-trimethylaniline
CID 115256537
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methoxy-N,2,3-trimethylaniline
CID 115244001
3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247842
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
1-[(2-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245198
1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245139
3-[[methyl(1H-pyrrol-2-yl)amino]methyl]oxetane-3-carbonitrile
CID 115247892
3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247904
1-N-(4-methoxy-2,3-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196412
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248057
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile (CID 115247896) is 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile is COc1ccc(N(C)CC2(C#N)COC2)c(C)c1C.
What is the InChIKey of 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is JIMHRCVYJDWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-12(2)14(18-4)6-5-13(11)17(3)8-15(7-16)9-19-10-15/h5-6H,8-10H2,1-4H3.
What are the key properties of 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile?
3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).