6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one

C13H19N3O2 — CID 115202361

IUPAC6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(CCN)CNc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H19N3O2/c1-9(5-6-14)8-15-10-3-4-11-12(7-10)18-13(17)16(11)2/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyPRJDCWMKRSXREO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.53
Rot. Bonds5

About 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one

6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115202361) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115202361
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(CCN)CNc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H19N3O2/c1-9(5-6-14)8-15-10-3-4-11-12(7-10)18-13(17)16(11)2/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyPRJDCWMKRSXREO-UHFFFAOYSA-N
XLogP1.53
TPSA73.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
6-[(1-amino-3-methylbutan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115137950
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
4-amino-3-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanamide
CID 115156250
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
2-amino-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanamide
CID 119312613
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one (CID 115202361) is 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one is CC(CCN)CNc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PRJDCWMKRSXREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(5-6-14)8-15-10-3-4-11-12(7-10)18-13(17)16(11)2/h3-4,7,9,15H,5-6,8,14H2,1-2H3.
What are the key properties of 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one?
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115202361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).