5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride

C11H18BrCl2N3 — CID 43810543

IUPAC5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride
SMILESCN1CCN(c2ccc(Br)cc2N)CC1.Cl.Cl
InChIInChI=1S/C11H16BrN3.2ClH/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13;;/h2-3,8H,4-7,13H2,1H3;2*1H
InChIKeyJUSUKAVMVOVSEW-UHFFFAOYSA-N
MW343.10 g/mol
LogP2.63
Rot. Bonds1

About 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride

5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride (PubChem CID 43810543) has the molecular formula C11H18BrCl2N3 and a molecular weight of 343.10 g/mol. Its IUPAC name is 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride
PubChem CID43810543
Molecular FormulaC11H18BrCl2N3
Molecular Weight343.10 g/mol
Exact Mass341.01
IUPAC Name5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride
SMILESCN1CCN(c2ccc(Br)cc2N)CC1.Cl.Cl
InChIInChI=1S/C11H16BrN3.2ClH/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13;;/h2-3,8H,4-7,13H2,1H3;2*1H
InChIKeyJUSUKAVMVOVSEW-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 52.63
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 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride?
The IUPAC name of 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride (CID 43810543) is 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride.
What is the SMILES notation for 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride?
The canonical SMILES for 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride is CN1CCN(c2ccc(Br)cc2N)CC1.Cl.Cl.
What is the InChIKey of 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride?
The InChIKey is JUSUKAVMVOVSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3.2ClH/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13;;/h2-3,8H,4-7,13H2,1H3;2*1H.
What are the key properties of 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride?
5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride has a molecular weight of 343.10 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylpiperazin-1-yl)aniline;dihydrochloride is sourced from PubChem (CID 43810543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).