6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one

C12H16N2O3 — CID 82341274

IUPAC6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)CCCN)ccc21
InChIInChI=1S/C12H16N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7,10,15H,2-3,6,13H2,1H3
InChIKeyVXCCRBXYRBDZBW-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.90
Rot. Bonds4

About 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one

6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82341274) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID82341274
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)CCCN)ccc21
InChIInChI=1S/C12H16N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7,10,15H,2-3,6,13H2,1H3
InChIKeyVXCCRBXYRBDZBW-UHFFFAOYSA-N
XLogP0.90
TPSA81.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one (CID 82341274) is 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)CCCN)ccc21.
What is the InChIKey of 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is VXCCRBXYRBDZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7,10,15H,2-3,6,13H2,1H3.
What are the key properties of 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one?
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 236.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82341274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).