1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride

C15H24Br2Cl2N2 — CID 171305673

IUPAC1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22Br2N2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)12-4-5-13(16)14(17)10-12;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyDOWQWGNHPQEGOA-QEDFBYNOSA-N
MW463.09 g/mol
LogP5.05
Rot. Bonds4

About 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305673) has the molecular formula C15H24Br2Cl2N2 and a molecular weight of 463.09 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305673
Molecular FormulaC15H24Br2Cl2N2
Molecular Weight463.09 g/mol
Exact Mass459.97
IUPAC Name1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22Br2N2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)12-4-5-13(16)14(17)10-12;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyDOWQWGNHPQEGOA-QEDFBYNOSA-N
XLogP5.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.09
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305039
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229
1-[(1R)-2-methyl-1-naphthalen-2-ylbutyl]piperazine
CID 171304370
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine
CID 171305224
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751
6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]-1H-indole
CID 171305318
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine
CID 171305376

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305673) is 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is DOWQWGNHPQEGOA-QEDFBYNOSA-N. The full InChI is InChI=1S/C15H22Br2N2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)12-4-5-13(16)14(17)10-12;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 463.09 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).