3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline

C13H20BrN3O — CID 50879513

IUPAC3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline
SMILESCCN1CCN(c2c(N)cc(OC)cc2Br)CC1
InChIInChI=1S/C13H20BrN3O/c1-3-16-4-6-17(7-5-16)13-11(14)8-10(18-2)9-12(13)15/h8-9H,3-7,15H2,1-2H3
InChIKeyBJCSRQVXCZTFRE-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.18
Rot. Bonds3

About 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline

3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline (PubChem CID 50879513) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline
PubChem CID50879513
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline
SMILESCCN1CCN(c2c(N)cc(OC)cc2Br)CC1
InChIInChI=1S/C13H20BrN3O/c1-3-16-4-6-17(7-5-16)13-11(14)8-10(18-2)9-12(13)15/h8-9H,3-7,15H2,1-2H3
InChIKeyBJCSRQVXCZTFRE-UHFFFAOYSA-N
XLogP2.18
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline?
The IUPAC name of 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline (CID 50879513) is 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline.
What is the SMILES notation for 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline?
The canonical SMILES for 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline is CCN1CCN(c2c(N)cc(OC)cc2Br)CC1.
What is the InChIKey of 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline?
The InChIKey is BJCSRQVXCZTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-16-4-6-17(7-5-16)13-11(14)8-10(18-2)9-12(13)15/h8-9H,3-7,15H2,1-2H3.
What are the key properties of 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline?
3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline has a molecular weight of 314.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline is sourced from PubChem (CID 50879513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).