4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline

C13H20BrN3 — CID 65342685

IUPAC4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline
SMILESCCN1CCN(c2cc(Br)ccc2N)CC1C
InChIInChI=1S/C13H20BrN3/c1-3-16-6-7-17(9-10(16)2)13-8-11(14)4-5-12(13)15/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeyHMALIUWIQNQLSH-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.56
Rot. Bonds2

About 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline

4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline (PubChem CID 65342685) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline
PubChem CID65342685
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline
SMILESCCN1CCN(c2cc(Br)ccc2N)CC1C
InChIInChI=1S/C13H20BrN3/c1-3-16-6-7-17(9-10(16)2)13-8-11(14)4-5-12(13)15/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeyHMALIUWIQNQLSH-UHFFFAOYSA-N
XLogP2.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.56
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 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline?
The IUPAC name of 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline (CID 65342685) is 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline?
The canonical SMILES for 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline is CCN1CCN(c2cc(Br)ccc2N)CC1C.
What is the InChIKey of 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline?
The InChIKey is HMALIUWIQNQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-3-16-6-7-17(9-10(16)2)13-8-11(14)4-5-12(13)15/h4-5,8,10H,3,6-7,9,15H2,1-2H3.
What are the key properties of 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline?
4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline has a molecular weight of 298.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 65342685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).