6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H16N2O3 — CID 62905471

IUPAC6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCOCC1
InChIInChI=1S/C13H16N2O3/c14-12(8-3-5-17-6-4-8)9-1-2-10-11(7-9)18-13(16)15-10/h1-2,7-8,12H,3-6,14H2,(H,15,16)
InChIKeyYYIPDXPBDJPZDW-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.55
Rot. Bonds2

About 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 62905471) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID62905471
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCOCC1
InChIInChI=1S/C13H16N2O3/c14-12(8-3-5-17-6-4-8)9-1-2-10-11(7-9)18-13(16)15-10/h1-2,7-8,12H,3-6,14H2,(H,15,16)
InChIKeyYYIPDXPBDJPZDW-UHFFFAOYSA-N
XLogP1.55
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61270850
6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116941983
6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116935441
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 63015275
6-[amino(2,3-dihydro-1-benzofuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322336
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776

Frequently Asked Questions

What is the IUPAC name of 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 62905471) is 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one is NC(c1ccc2[nH]c(=O)oc2c1)C1CCOCC1.
What is the InChIKey of 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YYIPDXPBDJPZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-12(8-3-5-17-6-4-8)9-1-2-10-11(7-9)18-13(16)15-10/h1-2,7-8,12H,3-6,14H2,(H,15,16).
What are the key properties of 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 62905471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).