2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol

C14H21NO4 — CID 3095722

IUPAC2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol
SMILESCc1ccc(NC2OC(C)C(O)C(O)C2O)cc1C
InChIInChI=1S/C14H21NO4/c1-7-4-5-10(6-8(7)2)15-14-13(18)12(17)11(16)9(3)19-14/h4-6,9,11-18H,1-3H3
InChIKeyJWZXDMQOJGLNJM-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.54
Rot. Bonds2

About 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol

2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol (PubChem CID 3095722) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol
PubChem CID3095722
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol
SMILESCc1ccc(NC2OC(C)C(O)C(O)C2O)cc1C
InChIInChI=1S/C14H21NO4/c1-7-4-5-10(6-8(7)2)15-14-13(18)12(17)11(16)9(3)19-14/h4-6,9,11-18H,1-3H3
InChIKeyJWZXDMQOJGLNJM-UHFFFAOYSA-N
XLogP0.54
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.54
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)-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol (CID 3095722) is 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol is Cc1ccc(NC2OC(C)C(O)C(O)C2O)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol?
The InChIKey is JWZXDMQOJGLNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-7-4-5-10(6-8(7)2)15-14-13(18)12(17)11(16)9(3)19-14/h4-6,9,11-18H,1-3H3.
What are the key properties of 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol?
2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol has a molecular weight of 267.32 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 3095722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).