5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one

C12H16N2O3 — CID 115133414

IUPAC5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CO)NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H16N2O3/c1-12(2,7-15)13-6-8-3-4-10-9(5-8)14-11(16)17-10/h3-5,13,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyMTNMHEMMRNQNOH-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.98
Rot. Bonds4

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

5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115133414) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115133414
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CO)NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H16N2O3/c1-12(2,7-15)13-6-8-3-4-10-9(5-8)14-11(16)17-10/h3-5,13,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyMTNMHEMMRNQNOH-UHFFFAOYSA-N
XLogP0.98
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979
methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
CID 116927593
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115134173
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one (CID 115133414) is 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one is CC(C)(CO)NCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MTNMHEMMRNQNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,7-15)13-6-8-3-4-10-9(5-8)14-11(16)17-10/h3-5,13,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one?
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 236.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115133414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).