3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile

C13H16N2O — CID 115247842

IUPAC3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
SMILESCc1ccc(N(C)CC2(C#N)COC2)cc1
InChIInChI=1S/C13H16N2O/c1-11-3-5-12(6-4-11)15(2)8-13(7-14)9-16-10-13/h3-6H,8-10H2,1-2H3
InChIKeyHOUVYTGTXZRDOB-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.97
Rot. Bonds3

About 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile

3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247842) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247842
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
SMILESCc1ccc(N(C)CC2(C#N)COC2)cc1
InChIInChI=1S/C13H16N2O/c1-11-3-5-12(6-4-11)15(2)8-13(7-14)9-16-10-13/h3-6H,8-10H2,1-2H3
InChIKeyHOUVYTGTXZRDOB-UHFFFAOYSA-N
XLogP1.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[(N,4-dimethylanilino)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

3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247904
3-[[2,3-dihydro-1H-inden-5-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247864
3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247900
1-[(N-methyl-4-phenylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242095
3-[[methyl(1H-pyrrol-2-yl)amino]methyl]oxetane-3-carbonitrile
CID 115247892
3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247896
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248057
4-[(N,4-dimethylanilino)methyl]oxan-4-amine
CID 115295457
3-[[(4-chlorophenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248060
1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242056
3-[[cyclohexyl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247936
3-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248197

Frequently Asked Questions

What is the IUPAC name of 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile (CID 115247842) is 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile is Cc1ccc(N(C)CC2(C#N)COC2)cc1.
What is the InChIKey of 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is HOUVYTGTXZRDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11-3-5-12(6-4-11)15(2)8-13(7-14)9-16-10-13/h3-6H,8-10H2,1-2H3.
What are the key properties of 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile?
3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).