3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one

C13H18N2O3 — CID 82357408

IUPAC3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILESCN(C)CCCn1c(=O)oc2cc(CO)ccc21
InChIInChI=1S/C13H18N2O3/c1-14(2)6-3-7-15-11-5-4-10(9-16)8-12(11)18-13(15)17/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyGFAQMWVFXCKPDV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.04
Rot. Bonds5

About 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one

3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one (PubChem CID 82357408) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one
PubChem CID82357408
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILESCN(C)CCCn1c(=O)oc2cc(CO)ccc21
InChIInChI=1S/C13H18N2O3/c1-14(2)6-3-7-15-11-5-4-10(9-16)8-12(11)18-13(15)17/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyGFAQMWVFXCKPDV-UHFFFAOYSA-N
XLogP1.04
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357403
3-(3-hydroxypropyl)-6-methyl-1,3-benzoxazol-2-one
CID 82344647
propan-2-yl 2-[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 82357335
5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
CID 82357412
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
6-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82357321
6-amino-3-(5-hydroxypentyl)-1,3-benzoxazol-2-one
CID 55053294
3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115224142
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one
CID 123194596

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one (CID 82357408) is 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one is CN(C)CCCn1c(=O)oc2cc(CO)ccc21.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is GFAQMWVFXCKPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14(2)6-3-7-15-11-5-4-10(9-16)8-12(11)18-13(15)17/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 82357408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).