3,4-diethoxyaniline

C10H15NO2 — CID 520936

IUPAC3,4-diethoxyaniline
SMILESCCOc1ccc(N)cc1OCC
InChIInChI=1S/C10H15NO2/c1-3-12-9-6-5-8(11)7-10(9)13-4-2/h5-7H,3-4,11H2,1-2H3
InChIKeyIKYZLUAAOLUOFW-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.07
Rot. Bonds4

About 3,4-diethoxyaniline

3,4-diethoxyaniline (PubChem CID 520936) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3,4-diethoxyaniline.

Molecular Properties

Compound Name3,4-diethoxyaniline
PubChem CID520936
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3,4-diethoxyaniline
SMILESCCOc1ccc(N)cc1OCC
InChIInChI=1S/C10H15NO2/c1-3-12-9-6-5-8(11)7-10(9)13-4-2/h5-7H,3-4,11H2,1-2H3
InChIKeyIKYZLUAAOLUOFW-UHFFFAOYSA-N
XLogP2.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxyaniline?
The IUPAC name of 3,4-diethoxyaniline (CID 520936) is 3,4-diethoxyaniline.
What is the SMILES notation for 3,4-diethoxyaniline?
The canonical SMILES for 3,4-diethoxyaniline is CCOc1ccc(N)cc1OCC.
What is the InChIKey of 3,4-diethoxyaniline?
The InChIKey is IKYZLUAAOLUOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-12-9-6-5-8(11)7-10(9)13-4-2/h5-7H,3-4,11H2,1-2H3.
What are the key properties of 3,4-diethoxyaniline?
3,4-diethoxyaniline has a molecular weight of 181.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxyaniline is sourced from PubChem (CID 520936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).