5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine

C13H17N3O — CID 80525854

IUPAC5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine
SMILESCC(C)CCc1onc(N)c1-c1ccncc1
InChIInChI=1S/C13H17N3O/c1-9(2)3-4-11-12(13(14)16-17-11)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H2,14,16)
InChIKeyLMHVYUPSXUYZCV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.91
Rot. Bonds4

About 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine

5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine (PubChem CID 80525854) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine
PubChem CID80525854
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine
SMILESCC(C)CCc1onc(N)c1-c1ccncc1
InChIInChI=1S/C13H17N3O/c1-9(2)3-4-11-12(13(14)16-17-11)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H2,14,16)
InChIKeyLMHVYUPSXUYZCV-UHFFFAOYSA-N
XLogP2.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine?
The IUPAC name of 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine (CID 80525854) is 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine?
The canonical SMILES for 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine is CC(C)CCc1onc(N)c1-c1ccncc1.
What is the InChIKey of 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine?
The InChIKey is LMHVYUPSXUYZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)3-4-11-12(13(14)16-17-11)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H2,14,16).
What are the key properties of 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine?
5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine has a molecular weight of 231.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-4-pyridin-4-yl-1,2-oxazol-3-amine is sourced from PubChem (CID 80525854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).