5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one

C12H17N3O2 — CID 115134489

IUPAC5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CCN)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O2/c1-12(2,5-6-13)15-8-3-4-10-9(7-8)14-11(16)17-10/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyVKWIPVRTWSOWTN-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.66
Rot. Bonds4

About 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one

5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115134489) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115134489
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CCN)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O2/c1-12(2,5-6-13)15-8-3-4-10-9(7-8)14-11(16)17-10/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyVKWIPVRTWSOWTN-UHFFFAOYSA-N
XLogP1.66
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
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
7-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)heptanamide;hydrochloride
CID 119709871
5-[(5-amino-1-methoxypentan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 103388876
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
2-(aminomethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pentanamide
CID 65225120
5-(piperidin-4-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 79707132

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one (CID 115134489) is 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one is CC(C)(CCN)Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is VKWIPVRTWSOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,5-6-13)15-8-3-4-10-9(7-8)14-11(16)17-10/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115134489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).