6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one

C13H19N3O2 — CID 113307371

IUPAC6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCCC(C)N(CC)c1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C13H19N3O2/c1-4-8(3)16(5-2)11-7-10-12(6-9(11)14)18-13(17)15-10/h6-8H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyZPVPYYIDKOIWLI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.33
Rot. Bonds4

About 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 113307371) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID113307371
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCCC(C)N(CC)c1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C13H19N3O2/c1-4-8(3)16(5-2)11-7-10-12(6-9(11)14)18-13(17)15-10/h6-8H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyZPVPYYIDKOIWLI-UHFFFAOYSA-N
XLogP2.33
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 82948933
6-amino-5-[ethyl(furan-2-ylmethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425285
3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile
CID 115425404
6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425161
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
6-amino-5-[cyclopropyl(2-methoxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425313
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
CID 113307460
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-[cyclopentyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425410
6-amino-5-octoxy-3H-1,3-benzoxazol-2-one
CID 115425928

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one (CID 113307371) is 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one is CCC(C)N(CC)c1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZPVPYYIDKOIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-8(3)16(5-2)11-7-10-12(6-9(11)14)18-13(17)15-10/h6-8H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).