5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one

C10H13N3O2 — CID 116909138

IUPAC5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(C)C(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C10H13N3O2/c1-13(2)9(11)6-3-4-8-7(5-6)12-10(14)15-8/h3-5,9H,11H2,1-2H3,(H,12,14)
InChIKeyOOLVHDJXMXSVBB-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.64
Rot. Bonds2

About 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one

5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116909138) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID116909138
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(C)C(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C10H13N3O2/c1-13(2)9(11)6-3-4-8-7(5-6)12-10(14)15-8/h3-5,9H,11H2,1-2H3,(H,12,14)
InChIKeyOOLVHDJXMXSVBB-UHFFFAOYSA-N
XLogP0.64
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
2-amino-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)acetohydrazide
CID 116848980
5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
6-[dimethylamino(hydrazinyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116914938
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874

Frequently Asked Questions

What is the IUPAC name of 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 116909138) is 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one is CN(C)C(N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is OOLVHDJXMXSVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-13(2)9(11)6-3-4-8-7(5-6)12-10(14)15-8/h3-5,9H,11H2,1-2H3,(H,12,14).
What are the key properties of 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one?
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 207.23 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116909138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).