6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one

C13H19N3O2 — CID 116949062

IUPAC6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)C(C)(C)CN
InChIInChI=1S/C13H19N3O2/c1-13(2,7-14)11(15-3)8-4-5-9-10(6-8)18-12(17)16-9/h4-6,11,15H,7,14H2,1-3H3,(H,16,17)
InChIKeyWQIWWZPHHPYHFJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.37
Rot. Bonds4

About 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one

6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116949062) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
PubChem CID116949062
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)C(C)(C)CN
InChIInChI=1S/C13H19N3O2/c1-13(2,7-14)11(15-3)8-4-5-9-10(6-8)18-12(17)16-9/h4-6,11,15H,7,14H2,1-3H3,(H,16,17)
InChIKeyWQIWWZPHHPYHFJ-UHFFFAOYSA-N
XLogP1.37
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 116855628
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
CID 116934795
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
CID 116905182
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one (CID 116949062) is 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one is CNC(c1ccc2[nH]c(=O)oc2c1)C(C)(C)CN.
What is the InChIKey of 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WQIWWZPHHPYHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,7-14)11(15-3)8-4-5-9-10(6-8)18-12(17)16-9/h4-6,11,15H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116949062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).