2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C12H23N3O3 — CID 116703910

IUPAC2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nc(C(OC)C(C)(C)C)no1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)10(17-5)11-14-9(18-15-11)8-13-6-7-16-4/h10,13H,6-8H2,1-5H3
InChIKeyHDQLGYGAFGCFFN-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.54
Rot. Bonds7

About 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 116703910) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID116703910
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nc(C(OC)C(C)(C)C)no1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)10(17-5)11-14-9(18-15-11)8-13-6-7-16-4/h10,13H,6-8H2,1-5H3
InChIKeyHDQLGYGAFGCFFN-UHFFFAOYSA-N
XLogP1.54
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 116704048
1-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 116704120
2-methoxy-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 82007472
3-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 116704096
1-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 116733518
1-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
CID 116703950
2-(3-methoxypropoxy)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 103178672
1-cyclopropyl-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116704058
2-methoxy-N-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63758119
N-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 64769762
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
4-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 116704022

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 116703910) is 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COCCNCc1nc(C(OC)C(C)(C)C)no1.
What is the InChIKey of 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is HDQLGYGAFGCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)10(17-5)11-14-9(18-15-11)8-13-6-7-16-4/h10,13H,6-8H2,1-5H3.
What are the key properties of 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 257.33 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 116703910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).