4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C12H23N3O — CID 104685815

IUPAC4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(C)CCc1noc(C(C)CCCN)n1
InChIInChI=1S/C12H23N3O/c1-9(2)6-7-11-14-12(16-15-11)10(3)5-4-8-13/h9-10H,4-8,13H2,1-3H3
InChIKeyRKTQUBYWDAKOPD-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.50
Rot. Bonds7

About 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 104685815) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID104685815
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(C)CCc1noc(C(C)CCCN)n1
InChIInChI=1S/C12H23N3O/c1-9(2)6-7-11-14-12(16-15-11)10(3)5-4-8-13/h9-10H,4-8,13H2,1-3H3
InChIKeyRKTQUBYWDAKOPD-UHFFFAOYSA-N
XLogP2.50
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 104685815) is 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CC(C)CCc1noc(C(C)CCCN)n1.
What is the InChIKey of 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is RKTQUBYWDAKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-9(2)6-7-11-14-12(16-15-11)10(3)5-4-8-13/h9-10H,4-8,13H2,1-3H3.
What are the key properties of 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 225.34 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 104685815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).