5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one

C12H17N3O2 — CID 116933612

IUPAC5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CC(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O2/c1-12(2,14)6-8(13)7-3-4-10-9(5-7)15-11(16)17-10/h3-5,8H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyXBXXOWZGYDJHHG-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.25
Rot. Bonds3

About 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one

5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116933612) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
PubChem CID116933612
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CC(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H17N3O2/c1-12(2,14)6-8(13)7-3-4-10-9(5-7)15-11(16)17-10/h3-5,8H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyXBXXOWZGYDJHHG-UHFFFAOYSA-N
XLogP1.25
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
CID 116934795
ethyl 4-amino-2,2-dimethyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 65297666
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116839450
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one (CID 116933612) is 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one is CC(C)(N)CC(N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is XBXXOWZGYDJHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,14)6-8(13)7-3-4-10-9(5-7)15-11(16)17-10/h3-5,8H,6,13-14H2,1-2H3,(H,15,16).
What are the key properties of 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116933612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).