1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride

C13H21BrCl2N2 — CID 171288103

IUPAC1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](C)N2CCNCC2)c(Br)c1.Cl.Cl
InChIInChI=1S/C13H19BrN2.2ClH/c1-10-3-4-12(13(14)9-10)11(2)16-7-5-15-6-8-16;;/h3-4,9,11,15H,5-8H2,1-2H3;2*1H/t11-;;/m1../s1
InChIKeySTTHYQPKOOULDQ-NVJADKKVSA-N
MW356.14 g/mol
LogP3.57
Rot. Bonds2

About 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171288103) has the molecular formula C13H21BrCl2N2 and a molecular weight of 356.14 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
PubChem CID171288103
Molecular FormulaC13H21BrCl2N2
Molecular Weight356.14 g/mol
Exact Mass354.03
IUPAC Name1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](C)N2CCNCC2)c(Br)c1.Cl.Cl
InChIInChI=1S/C13H19BrN2.2ClH/c1-10-3-4-12(13(14)9-10)11(2)16-7-5-15-6-8-16;;/h3-4,9,11,15H,5-8H2,1-2H3;2*1H/t11-;;/m1../s1
InChIKeySTTHYQPKOOULDQ-NVJADKKVSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
1-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171288485
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride (CID 171288103) is 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride is Cc1ccc([C@@H](C)N2CCNCC2)c(Br)c1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is STTHYQPKOOULDQ-NVJADKKVSA-N. The full InChI is InChI=1S/C13H19BrN2.2ClH/c1-10-3-4-12(13(14)9-10)11(2)16-7-5-15-6-8-16;;/h3-4,9,11,15H,5-8H2,1-2H3;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 356.14 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).