3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile

C14H18N2O2 — CID 115247961

IUPAC3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(CNCC2(C#N)COC2)cc1C
InChIInChI=1S/C14H18N2O2/c1-11-5-12(3-4-13(11)17-2)6-16-8-14(7-15)9-18-10-14/h3-5,16H,6,8-10H2,1-2H3
InChIKeyRPKWGFBYOIQXQG-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.63
Rot. Bonds5

About 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile

3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115247961) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
PubChem CID115247961
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(CNCC2(C#N)COC2)cc1C
InChIInChI=1S/C14H18N2O2/c1-11-5-12(3-4-13(11)17-2)6-16-8-14(7-15)9-18-10-14/h3-5,16H,6,8-10H2,1-2H3
InChIKeyRPKWGFBYOIQXQG-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247986
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929963
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
CID 62646735
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
3-[[(2-oxo-1,3-dihydroindol-5-yl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247987
3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929960
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
1-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957485
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile (CID 115247961) is 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile is COc1ccc(CNCC2(C#N)COC2)cc1C.
What is the InChIKey of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is RPKWGFBYOIQXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-5-12(3-4-13(11)17-2)6-16-8-14(7-15)9-18-10-14/h3-5,16H,6,8-10H2,1-2H3.
What are the key properties of 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile?
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).