6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one

C13H19N3O2 — CID 116934795

IUPAC6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CCC(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H19N3O2/c1-13(2,15)6-5-9(14)8-3-4-10-11(7-8)18-12(17)16-10/h3-4,7,9H,5-6,14-15H2,1-2H3,(H,16,17)
InChIKeyMXKPOQVCTMWMNO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds4

About 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one

6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116934795) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
PubChem CID116934795
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CCC(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H19N3O2/c1-13(2,15)6-5-9(14)8-3-4-10-11(7-8)18-12(17)16-10/h3-4,7,9H,5-6,14-15H2,1-2H3,(H,16,17)
InChIKeyMXKPOQVCTMWMNO-UHFFFAOYSA-N
XLogP1.64
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
ethyl 4-amino-2,2-dimethyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 65297666
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 116855628
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
ethyl 2-[2-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetate
CID 61328772

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one (CID 116934795) is 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one is CC(C)(N)CCC(N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is MXKPOQVCTMWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,15)6-5-9(14)8-3-4-10-11(7-8)18-12(17)16-10/h3-4,7,9H,5-6,14-15H2,1-2H3,(H,16,17).
What are the key properties of 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one?
6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116934795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).