3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile

C14H18N2O3 — CID 115247965

IUPAC3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(OC)c(CNCC2(C#N)COC2)c1
InChIInChI=1S/C14H18N2O3/c1-17-12-3-4-13(18-2)11(5-12)6-16-8-14(7-15)9-19-10-14/h3-5,16H,6,8-10H2,1-2H3
InChIKeyZOFVNMMUKIUOSY-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds6

About 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile

3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115247965) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
PubChem CID115247965
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(OC)c(CNCC2(C#N)COC2)c1
InChIInChI=1S/C14H18N2O3/c1-17-12-3-4-13(18-2)11(5-12)6-16-8-14(7-15)9-19-10-14/h3-5,16H,6,8-10H2,1-2H3
InChIKeyZOFVNMMUKIUOSY-UHFFFAOYSA-N
XLogP1.33
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242214
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245252
[1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]methanol
CID 115683825
1-(2-methoxy-5-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957307
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
1-(2,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80527898
3-[[(2-fluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115248027

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile (CID 115247965) is 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile is COc1ccc(OC)c(CNCC2(C#N)COC2)c1.
What is the InChIKey of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is ZOFVNMMUKIUOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-17-12-3-4-13(18-2)11(5-12)6-16-8-14(7-15)9-19-10-14/h3-5,16H,6,8-10H2,1-2H3.
What are the key properties of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile?
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).