5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one

C12H17N3O2 — CID 116932683

IUPAC5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(N)C(C)(C)N)cc21
InChIInChI=1S/C12H17N3O2/c1-12(2,14)10(13)7-4-5-9-8(6-7)15(3)11(16)17-9/h4-6,10H,13-14H2,1-3H3
InChIKeyDJPCDEMTUWYWHK-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.87
Rot. Bonds2

About 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one

5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116932683) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116932683
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(N)C(C)(C)N)cc21
InChIInChI=1S/C12H17N3O2/c1-12(2,14)10(13)7-4-5-9-8(6-7)15(3)11(16)17-9/h4-6,10H,13-14H2,1-3H3
InChIKeyDJPCDEMTUWYWHK-UHFFFAOYSA-N
XLogP0.87
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
3-methyl-5-(1-piperazin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82500900
3-methyl-5-[1-(methylamino)-2-oxopropyl]-1,3-benzoxazol-2-one
CID 116955912
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116859488
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one (CID 116932683) is 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(N)C(C)(C)N)cc21.
What is the InChIKey of 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DJPCDEMTUWYWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,14)10(13)7-4-5-9-8(6-7)15(3)11(16)17-9/h4-6,10H,13-14H2,1-3H3.
What are the key properties of 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116932683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).