6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one

C13H19N3O2 — CID 113307409

IUPAC6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
SMILESCCCCC(C)Nc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C13H19N3O2/c1-3-4-5-8(2)15-10-7-11-12(6-9(10)14)18-13(17)16-11/h6-8,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyIDZVBOJNHHYODV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.69
Rot. Bonds5

About 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one

6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 113307409) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
PubChem CID113307409
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
SMILESCCCCC(C)Nc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C13H19N3O2/c1-3-4-5-8(2)15-10-7-11-12(6-9(10)14)18-13(17)16-11/h6-8,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyIDZVBOJNHHYODV-UHFFFAOYSA-N
XLogP2.69
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
CID 115425038
6-amino-5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 115425365
6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425366
6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 115425325
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one
CID 113307371
5-amino-6-(hexan-2-ylamino)-1,3-dihydroindol-2-one
CID 62196263
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 43790093
6-amino-5-[(1-propylpiperidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425364
6-amino-5-(4-ethoxyanilino)-3H-1,3-benzoxazol-2-one
CID 115425085

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one (CID 113307409) is 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one is CCCCC(C)Nc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is IDZVBOJNHHYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-4-5-8(2)15-10-7-11-12(6-9(10)14)18-13(17)16-11/h6-8,15H,3-5,14H2,1-2H3,(H,16,17).
What are the key properties of 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).