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

C11H15N3O2 — CID 115196445

IUPAC5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(N)CN(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2/c1-7(12)6-14(2)8-3-4-10-9(5-8)13-11(15)16-10/h3-5,7H,6,12H2,1-2H3,(H,13,15)
InChIKeyGMLAONMHERTHTK-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.90
Rot. Bonds3

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

5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115196445) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115196445
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(N)CN(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2/c1-7(12)6-14(2)8-3-4-10-9(5-8)13-11(15)16-10/h3-5,7H,6,12H2,1-2H3,(H,13,15)
InChIKeyGMLAONMHERTHTK-UHFFFAOYSA-N
XLogP0.90
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115214763
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115240611
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 117038920
methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
CID 117043254
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138

Frequently Asked Questions

What is the IUPAC name of 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one (CID 115196445) is 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one is CC(N)CN(C)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is GMLAONMHERTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7(12)6-14(2)8-3-4-10-9(5-8)13-11(15)16-10/h3-5,7H,6,12H2,1-2H3,(H,13,15).
What are the key properties of 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115196445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).