5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one

C14H20N2O3 — CID 115134173

IUPAC5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc2oc(=O)[nH]c2c1)C(C)(C)CCO
InChIInChI=1S/C14H20N2O3/c1-14(2,6-7-17)16(3)9-10-4-5-12-11(8-10)15-13(18)19-12/h4-5,8,17H,6-7,9H2,1-3H3,(H,15,18)
InChIKeyVRFTZKTXNPYMDS-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.71
Rot. Bonds5

About 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one

5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115134173) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115134173
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc2oc(=O)[nH]c2c1)C(C)(C)CCO
InChIInChI=1S/C14H20N2O3/c1-14(2,6-7-17)16(3)9-10-4-5-12-11(8-10)15-13(18)19-12/h4-5,8,17H,6-7,9H2,1-3H3,(H,15,18)
InChIKeyVRFTZKTXNPYMDS-UHFFFAOYSA-N
XLogP1.71
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
3-[(3,4-dimethylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134108
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013
5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202696
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503
methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
CID 116927593
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one (CID 115134173) is 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one is CN(Cc1ccc2oc(=O)[nH]c2c1)C(C)(C)CCO.
What is the InChIKey of 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is VRFTZKTXNPYMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,6-7-17)16(3)9-10-4-5-12-11(8-10)15-13(18)19-12/h4-5,8,17H,6-7,9H2,1-3H3,(H,15,18).
What are the key properties of 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115134173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).