6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one

C12H17N3O2 — CID 115196705

IUPAC6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(N)CN(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17N3O2/c1-8(13)6-15(2)7-9-3-4-10-11(5-9)17-12(16)14-10/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)
InChIKeyUNGNOXCLJAKDOR-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.90
Rot. Bonds4

About 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one

6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115196705) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115196705
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(N)CN(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17N3O2/c1-8(13)6-15(2)7-9-3-4-10-11(5-9)17-12(16)14-10/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)
InChIKeyUNGNOXCLJAKDOR-UHFFFAOYSA-N
XLogP0.90
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 322632
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
6-methyl-1,3-benzoxazol-2(3H)-one
CID 322634
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
6-Benzyl-3-(2-morpholinoethyl)-1,3-benzoxazol-2-one
CID 473059
2-(2-Oxo-benzooxazol-3-yl)-N-o-tolyl-acetamide
CID 893886
N-(3,4-Dimethyl-phenyl)-2-(2-oxo-benzooxazol-3-yl)-acetamide
CID 969749
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
N-(2-hydroxy-4-methylphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 7479635
2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-propylacetamide
CID 3669812
6-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-3H-benzooxazol-2-one
CID 10783792

Frequently Asked Questions

What is the IUPAC name of 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one (CID 115196705) is 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one is CC(N)CN(C)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is UNGNOXCLJAKDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(13)6-15(2)7-9-3-4-10-11(5-9)17-12(16)14-10/h3-5,8H,6-7,13H2,1-2H3,(H,14,16).
What are the key properties of 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115196705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).