5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one

C12H17N3O3 — CID 115120469

IUPAC5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CC(N)CO)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O3/c1-14(6-8(13)7-16)9-3-4-11-10(5-9)15(2)12(17)18-11/h3-5,8,16H,6-7,13H2,1-2H3
InChIKeyLQNMRQHINOIJRA-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.11
Rot. Bonds4

About 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one

5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115120469) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115120469
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CC(N)CO)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H17N3O3/c1-14(6-8(13)7-16)9-3-4-11-10(5-9)15(2)12(17)18-11/h3-5,8,16H,6-7,13H2,1-2H3
InChIKeyLQNMRQHINOIJRA-UHFFFAOYSA-N
XLogP-0.11
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367
5-[(1-amino-2-methylpropan-2-yl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115131826
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115199956
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 117039935
2-chloro-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115161945
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
6-[methoxymethyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115258422
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
2-amino-3-(4-bromo-N-methylanilino)propan-1-ol
CID 115120371
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one (CID 115120469) is 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one is CN(CC(N)CO)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LQNMRQHINOIJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14(6-8(13)7-16)9-3-4-11-10(5-9)15(2)12(17)18-11/h3-5,8,16H,6-7,13H2,1-2H3.
What are the key properties of 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 251.29 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).