6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one

C14H20N2O3 — CID 116959922

IUPAC6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCC(CO)C(NC)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H20N2O3/c1-4-9(8-17)13(15-2)10-5-6-11-12(7-10)19-14(18)16(11)3/h5-7,9,13,15,17H,4,8H2,1-3H3
InChIKeyQJIGTZWOFUANJN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.41
Rot. Bonds5

About 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116959922) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116959922
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCC(CO)C(NC)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H20N2O3/c1-4-9(8-17)13(15-2)10-5-6-11-12(7-10)19-14(18)16(11)3/h5-7,9,13,15,17H,4,8H2,1-3H3
InChIKeyQJIGTZWOFUANJN-UHFFFAOYSA-N
XLogP1.41
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
3-methyl-6-[2-methyl-1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62300194
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
CID 116830693
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116859488
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923098
6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one (CID 116959922) is 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one is CCC(CO)C(NC)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is QJIGTZWOFUANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-9(8-17)13(15-2)10-5-6-11-12(7-10)19-14(18)16(11)3/h5-7,9,13,15,17H,4,8H2,1-3H3.
What are the key properties of 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116959922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).