1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine

C12H16Br2N2 — CID 107078956

IUPAC1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(Br)ccc2CBr)CC1
InChIInChI=1S/C12H16Br2N2/c1-15-4-6-16(7-5-15)12-8-11(14)3-2-10(12)9-13/h2-3,8H,4-7,9H2,1H3
InChIKeyWTWDASXFOSLMEE-UHFFFAOYSA-N
MW348.08 g/mol
LogP3.10
Rot. Bonds2

About 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine

1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine (PubChem CID 107078956) has the molecular formula C12H16Br2N2 and a molecular weight of 348.08 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine
PubChem CID107078956
Molecular FormulaC12H16Br2N2
Molecular Weight348.08 g/mol
Exact Mass345.97
IUPAC Name1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(Br)ccc2CBr)CC1
InChIInChI=1S/C12H16Br2N2/c1-15-4-6-16(7-5-15)12-8-11(14)3-2-10(12)9-13/h2-3,8H,4-7,9H2,1H3
InChIKeyWTWDASXFOSLMEE-UHFFFAOYSA-N
XLogP3.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280393
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 43280395
1-[5-bromo-2-(bromomethyl)phenyl]-4-ethylpiperidine
CID 107081123
1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
CID 63787411
1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine
CID 107079309
1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 82971471
(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine
CID 107085389
1-(4-bromo-2-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787239
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
CID 43365127
1-[5-bromo-2-(chloromethyl)phenyl]azocane
CID 43365159
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine (CID 107078956) is 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine is CN1CCN(c2cc(Br)ccc2CBr)CC1.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine?
The InChIKey is WTWDASXFOSLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2/c1-15-4-6-16(7-5-15)12-8-11(14)3-2-10(12)9-13/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine?
1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine has a molecular weight of 348.08 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine is sourced from PubChem (CID 107078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).