2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol

C18H20N2O3 — CID 2352957

IUPAC2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C18H20N2O3/c1-3-20(4-2)15-7-5-13(16(21)10-15)11-19-14-6-8-17-18(9-14)23-12-22-17/h5-11,21H,3-4,12H2,1-2H3/b19-11+
InChIKeyKTZAZLGRGDKVGZ-YBFXNURJSA-N
MW312.37 g/mol
LogP3.72
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol

2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol (PubChem CID 2352957) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
PubChem CID2352957
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C18H20N2O3/c1-3-20(4-2)15-7-5-13(16(21)10-15)11-19-14-6-8-17-18(9-14)23-12-22-17/h5-11,21H,3-4,12H2,1-2H3/b19-11+
InChIKeyKTZAZLGRGDKVGZ-YBFXNURJSA-N
XLogP3.72
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol?
The IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol (CID 2352957) is 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol?
The InChIKey is KTZAZLGRGDKVGZ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-20(4-2)15-7-5-13(16(21)10-15)11-19-14-6-8-17-18(9-14)23-12-22-17/h5-11,21H,3-4,12H2,1-2H3/b19-11+.
What are the key properties of 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol?
2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol has a molecular weight of 312.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol is sourced from PubChem (CID 2352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).