3,4-dimethoxyaniline

C8H11NO2 — CID 22770

IUPAC3,4-dimethoxyaniline
SMILESCOc1ccc(N)cc1OC
InChIInChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3
InChIKeyLGDHZCLREKIGKJ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.29
Rot. Bonds2

About 3,4-dimethoxyaniline

3,4-dimethoxyaniline (PubChem CID 22770) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3,4-dimethoxyaniline.

Molecular Properties

Compound Name3,4-dimethoxyaniline
PubChem CID22770
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3,4-dimethoxyaniline
SMILESCOc1ccc(N)cc1OC
InChIInChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3
InChIKeyLGDHZCLREKIGKJ-UHFFFAOYSA-N
XLogP1.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.29
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-dimethoxyaniline?
The IUPAC name of 3,4-dimethoxyaniline (CID 22770) is 3,4-dimethoxyaniline.
What is the SMILES notation for 3,4-dimethoxyaniline?
The canonical SMILES for 3,4-dimethoxyaniline is COc1ccc(N)cc1OC.
What is the InChIKey of 3,4-dimethoxyaniline?
The InChIKey is LGDHZCLREKIGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3.
What are the key properties of 3,4-dimethoxyaniline?
3,4-dimethoxyaniline has a molecular weight of 153.18 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxyaniline is sourced from PubChem (CID 22770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).