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

C13H18N2O3 — CID 115135340

IUPAC6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CO)CNCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H18N2O3/c1-13(2,8-16)7-14-6-9-3-4-10-11(5-9)18-12(17)15-10/h3-5,14,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyMNTMBZSOAXNYSZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds5

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

6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115135340) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115135340
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CO)CNCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H18N2O3/c1-13(2,8-16)7-14-6-9-3-4-10-11(5-9)18-12(17)15-10/h3-5,14,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyMNTMBZSOAXNYSZ-UHFFFAOYSA-N
XLogP1.23
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115135265
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853

Frequently Asked Questions

What is the IUPAC name of 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one (CID 115135340) is 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one is CC(C)(CO)CNCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MNTMBZSOAXNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,8-16)7-14-6-9-3-4-10-11(5-9)18-12(17)15-10/h3-5,14,16H,6-8H2,1-2H3,(H,15,17).
What are the key properties of 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115135340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).