6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one

C13H19N3O2 — CID 116905182

IUPAC6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
SMILESCN(C)C(CCCN)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H19N3O2/c1-16(2)11(4-3-7-14)9-5-6-10-12(8-9)18-13(17)15-10/h5-6,8,11H,3-4,7,14H2,1-2H3,(H,15,17)
InChIKeyKJNQQPHOXIGFSL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.46
Rot. Bonds5

About 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one

6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116905182) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
PubChem CID116905182
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
SMILESCN(C)C(CCCN)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H19N3O2/c1-16(2)11(4-3-7-14)9-5-6-10-12(8-9)18-13(17)15-10/h5-6,8,11H,3-4,7,14H2,1-2H3,(H,15,17)
InChIKeyKJNQQPHOXIGFSL-UHFFFAOYSA-N
XLogP1.46
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
CID 116910115
6-[dimethylamino(hydrazinyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116914938
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
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one (CID 116905182) is 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one is CN(C)C(CCCN)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KJNQQPHOXIGFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16(2)11(4-3-7-14)9-5-6-10-12(8-9)18-13(17)15-10/h5-6,8,11H,3-4,7,14H2,1-2H3,(H,15,17).
What are the key properties of 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one?
6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116905182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).