5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one

C11H15N3O2 — CID 115131689

IUPAC5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CN)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2/c1-11(2,6-12)14-7-3-4-9-8(5-7)13-10(15)16-9/h3-5,14H,6,12H2,1-2H3,(H,13,15)
InChIKeyLYTQMLGJLSRCGS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.27
Rot. Bonds3

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

5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115131689) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115131689
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CN)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2/c1-11(2,6-12)14-7-3-4-9-8(5-7)13-10(15)16-9/h3-5,14H,6,12H2,1-2H3,(H,13,15)
InChIKeyLYTQMLGJLSRCGS-UHFFFAOYSA-N
XLogP1.27
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
5-[(1-amino-2-methylpropan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115131681
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115137951
2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 65302361
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
5-[(2-amino-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115120328
5-[(2,4,6-trimethylphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741465
2-(ethylamino)-2-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 55121279
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
7-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)heptanamide;hydrochloride
CID 119709871

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one (CID 115131689) is 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one is CC(C)(CN)Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is LYTQMLGJLSRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-11(2,6-12)14-7-3-4-9-8(5-7)13-10(15)16-9/h3-5,14H,6,12H2,1-2H3,(H,13,15).
What are the key properties of 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 221.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115131689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).