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

C12H17N3O2 — CID 115137951

IUPAC5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O2/c1-7(2)10(6-13)14-8-3-4-11-9(5-8)15-12(16)17-11/h3-5,7,10,14H,6,13H2,1-2H3,(H,15,16)
InChIKeyCABWLRQKKPGPOB-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.52
Rot. Bonds4

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

5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115137951) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115137951
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O2/c1-7(2)10(6-13)14-8-3-4-11-9(5-8)15-12(16)17-11/h3-5,7,10,14H,6,13H2,1-2H3,(H,15,16)
InChIKeyCABWLRQKKPGPOB-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one
CID 112743200
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 43710360
5-(1-cyclopropylpropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113489813
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
5-[1-(4-fluorophenyl)propan-2-ylamino]-3H-1,3-benzoxazol-2-one
CID 114829036
5-[(5-amino-1-methoxypentan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 103388876
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pentanamide
CID 43710375
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
5-[1-(2-chlorophenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741517

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one (CID 115137951) is 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one is CC(C)C(CN)Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is CABWLRQKKPGPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)10(6-13)14-8-3-4-11-9(5-8)15-12(16)17-11/h3-5,7,10,14H,6,13H2,1-2H3,(H,15,16).
What are the key properties of 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115137951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).