3,5-dimethoxy-2-methylaniline

C9H13NO2 — CID 19092993

IUPAC3,5-dimethoxy-2-methylaniline
SMILESCOc1cc(N)c(C)c(OC)c1
InChIInChI=1S/C9H13NO2/c1-6-8(10)4-7(11-2)5-9(6)12-3/h4-5H,10H2,1-3H3
InChIKeyXNCGHPSDJDLXOW-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.59
Rot. Bonds2

About 3,5-dimethoxy-2-methylaniline

3,5-dimethoxy-2-methylaniline (PubChem CID 19092993) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,5-dimethoxy-2-methylaniline.

Molecular Properties

Compound Name3,5-dimethoxy-2-methylaniline
PubChem CID19092993
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,5-dimethoxy-2-methylaniline
SMILESCOc1cc(N)c(C)c(OC)c1
InChIInChI=1S/C9H13NO2/c1-6-8(10)4-7(11-2)5-9(6)12-3/h4-5H,10H2,1-3H3
InChIKeyXNCGHPSDJDLXOW-UHFFFAOYSA-N
XLogP1.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.59
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 3,5-dimethoxy-2-methylaniline?
The IUPAC name of 3,5-dimethoxy-2-methylaniline (CID 19092993) is 3,5-dimethoxy-2-methylaniline.
What is the SMILES notation for 3,5-dimethoxy-2-methylaniline?
The canonical SMILES for 3,5-dimethoxy-2-methylaniline is COc1cc(N)c(C)c(OC)c1.
What is the InChIKey of 3,5-dimethoxy-2-methylaniline?
The InChIKey is XNCGHPSDJDLXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-8(10)4-7(11-2)5-9(6)12-3/h4-5H,10H2,1-3H3.
What are the key properties of 3,5-dimethoxy-2-methylaniline?
3,5-dimethoxy-2-methylaniline has a molecular weight of 167.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-methylaniline is sourced from PubChem (CID 19092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).