1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine

C13H25N3O3 — CID 116703243

IUPAC1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCCOC(c1noc(C(N)CCCOC)n1)C(C)C
InChIInChI=1S/C13H25N3O3/c1-5-18-11(9(2)3)12-15-13(19-16-12)10(14)7-6-8-17-4/h9-11H,5-8,14H2,1-4H3
InChIKeyMSVWKYRBFANPEZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.23
Rot. Bonds9

About 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine

1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (PubChem CID 116703243) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
PubChem CID116703243
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCCOC(c1noc(C(N)CCCOC)n1)C(C)C
InChIInChI=1S/C13H25N3O3/c1-5-18-11(9(2)3)12-15-13(19-16-12)10(14)7-6-8-17-4/h9-11H,5-8,14H2,1-4H3
InChIKeyMSVWKYRBFANPEZ-UHFFFAOYSA-N
XLogP2.23
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The IUPAC name of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (CID 116703243) is 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.
What is the SMILES notation for 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The canonical SMILES for 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is CCOC(c1noc(C(N)CCCOC)n1)C(C)C.
What is the InChIKey of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The InChIKey is MSVWKYRBFANPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-5-18-11(9(2)3)12-15-13(19-16-12)10(14)7-6-8-17-4/h9-11H,5-8,14H2,1-4H3.
What are the key properties of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is sourced from PubChem (CID 116703243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).