2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol

C13H19NO4 — CID 3098011

IUPAC2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(NC2OC(CO)C(O)C2O)cc1C
InChIInChI=1S/C13H19NO4/c1-7-3-4-9(5-8(7)2)14-13-12(17)11(16)10(6-15)18-13/h3-5,10-17H,6H2,1-2H3
InChIKeyVFSWYCIABRLYJU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.15
Rot. Bonds3

About 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol

2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 3098011) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID3098011
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(NC2OC(CO)C(O)C2O)cc1C
InChIInChI=1S/C13H19NO4/c1-7-3-4-9(5-8(7)2)14-13-12(17)11(16)10(6-15)18-13/h3-5,10-17H,6H2,1-2H3
InChIKeyVFSWYCIABRLYJU-UHFFFAOYSA-N
XLogP0.15
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol (CID 3098011) is 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccc(NC2OC(CO)C(O)C2O)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VFSWYCIABRLYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-3-4-9(5-8(7)2)14-13-12(17)11(16)10(6-15)18-13/h3-5,10-17H,6H2,1-2H3.
What are the key properties of 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 253.30 g/mol, XLogP of 0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 3098011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).