5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one

C12H17N3O2 — CID 117039935

IUPAC5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(CN)N(C)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O2/c1-8(7-13)14(2)9-4-5-11-10(6-9)15(3)12(16)17-11/h4-6,8H,7,13H2,1-3H3
InChIKeyZQQPIWRHTXNIMT-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.91
Rot. Bonds3

About 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one

5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 117039935) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID117039935
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(CN)N(C)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O2/c1-8(7-13)14(2)9-4-5-11-10(6-9)15(3)12(16)17-11/h4-6,8H,7,13H2,1-3H3
InChIKeyZQQPIWRHTXNIMT-UHFFFAOYSA-N
XLogP0.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
5-[(1-amino-2-methylpropan-2-yl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115131826
5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115120469
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115199956
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
2-chloro-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115161945
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide
CID 115172068
6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115199203
5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923446
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680

Frequently Asked Questions

What is the IUPAC name of 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one (CID 117039935) is 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one is CC(CN)N(C)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZQQPIWRHTXNIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(7-13)14(2)9-4-5-11-10(6-9)15(3)12(16)17-11/h4-6,8H,7,13H2,1-3H3.
What are the key properties of 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 117039935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).