3,4-dimethoxy-N-methylaniline

C9H13NO2 — CID 2786955

IUPAC3,4-dimethoxy-N-methylaniline
SMILESCNc1ccc(OC)c(OC)c1
InChIInChI=1S/C9H13NO2/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6,10H,1-3H3
InChIKeyPGBJWAKHAFOCEL-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.75
Rot. Bonds3

About 3,4-dimethoxy-N-methylaniline

3,4-dimethoxy-N-methylaniline (PubChem CID 2786955) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,4-dimethoxy-N-methylaniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-methylaniline
PubChem CID2786955
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,4-dimethoxy-N-methylaniline
SMILESCNc1ccc(OC)c(OC)c1
InChIInChI=1S/C9H13NO2/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6,10H,1-3H3
InChIKeyPGBJWAKHAFOCEL-UHFFFAOYSA-N
XLogP1.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-methylaniline?
The IUPAC name of 3,4-dimethoxy-N-methylaniline (CID 2786955) is 3,4-dimethoxy-N-methylaniline.
What is the SMILES notation for 3,4-dimethoxy-N-methylaniline?
The canonical SMILES for 3,4-dimethoxy-N-methylaniline is CNc1ccc(OC)c(OC)c1.
What is the InChIKey of 3,4-dimethoxy-N-methylaniline?
The InChIKey is PGBJWAKHAFOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6,10H,1-3H3.
What are the key properties of 3,4-dimethoxy-N-methylaniline?
3,4-dimethoxy-N-methylaniline has a molecular weight of 167.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-methylaniline is sourced from PubChem (CID 2786955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).