6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one

C13H18N2O3 — CID 115135265

IUPAC6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCN(CC(C)(C)CO)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H18N2O3/c1-13(2,8-16)7-15(3)9-4-5-10-11(6-9)18-12(17)14-10/h4-6,16H,7-8H2,1-3H3,(H,14,17)
InChIKeyCXCMIHVNCOAQLR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.58
Rot. Bonds4

About 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one

6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115135265) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115135265
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCN(CC(C)(C)CO)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H18N2O3/c1-13(2,8-16)7-15(3)9-4-5-10-11(6-9)18-12(17)14-10/h4-6,16H,7-8H2,1-3H3,(H,14,17)
InChIKeyCXCMIHVNCOAQLR-UHFFFAOYSA-N
XLogP1.58
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169877
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115240611
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 115206901
6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 14500459
6-[methyl-[[1-(methylaminomethyl)cyclopropyl]methyl]amino]-3H-1,3-benzoxazol-2-one
CID 115244654
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
6-[(4-hydroxycyclohexyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115149457
6-[methyl(2-pyrrolidin-3-ylethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115210689
3-(4-tert-butyl-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135181

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one (CID 115135265) is 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one is CN(CC(C)(C)CO)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is CXCMIHVNCOAQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,8-16)7-15(3)9-4-5-10-11(6-9)18-12(17)14-10/h4-6,16H,7-8H2,1-3H3,(H,14,17).
What are the key properties of 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one?
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115135265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).