[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine

C13H18N2O3 — CID 133180338

IUPAC[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine
SMILESCOc1ccc(C2(C)CC(CN)=NO2)cc1OC
InChIInChI=1S/C13H18N2O3/c1-13(7-10(8-14)15-18-13)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7-8,14H2,1-3H3
InChIKeyXJCDMLIHZIXXBS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.65
Rot. Bonds4

About [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine

[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine (PubChem CID 133180338) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine
PubChem CID133180338
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine
SMILESCOc1ccc(C2(C)CC(CN)=NO2)cc1OC
InChIInChI=1S/C13H18N2O3/c1-13(7-10(8-14)15-18-13)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7-8,14H2,1-3H3
InChIKeyXJCDMLIHZIXXBS-UHFFFAOYSA-N
XLogP1.65
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine (CID 133180338) is [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine is COc1ccc(C2(C)CC(CN)=NO2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine?
The InChIKey is XJCDMLIHZIXXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(7-10(8-14)15-18-13)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7-8,14H2,1-3H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine?
[5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine has a molecular weight of 250.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-5-methyl-4H-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 133180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).