3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline

C13H21N3O — CID 114086182

IUPAC3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCN(C)CC2C)c1
InChIInChI=1S/C13H21N3O/c1-10-9-15(2)4-5-16(10)12-6-11(14)7-13(8-12)17-3/h6-8,10H,4-5,9,14H2,1-3H3
InChIKeyRGPHPSZWZFCLBB-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.42
Rot. Bonds2

About 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline

3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline (PubChem CID 114086182) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline
PubChem CID114086182
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCN(C)CC2C)c1
InChIInChI=1S/C13H21N3O/c1-10-9-15(2)4-5-16(10)12-6-11(14)7-13(8-12)17-3/h6-8,10H,4-5,9,14H2,1-3H3
InChIKeyRGPHPSZWZFCLBB-UHFFFAOYSA-N
XLogP1.42
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline?
The IUPAC name of 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline (CID 114086182) is 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline?
The canonical SMILES for 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline is COc1cc(N)cc(N2CCN(C)CC2C)c1.
What is the InChIKey of 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline?
The InChIKey is RGPHPSZWZFCLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-9-15(2)4-5-16(10)12-6-11(14)7-13(8-12)17-3/h6-8,10H,4-5,9,14H2,1-3H3.
What are the key properties of 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline?
3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline has a molecular weight of 235.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpiperazin-1-yl)-5-methoxyaniline is sourced from PubChem (CID 114086182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).