1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride

C15H24BrCl3N2 — CID 171276906

IUPAC1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1cc(Br)ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrClN2.2ClH/c1-11(2)9-15(19-7-5-18-6-8-19)13-10-12(16)3-4-14(13)17;;/h3-4,10-11,15,18H,5-9H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyXAQHVSKJUPYDFT-CKUXDGONSA-N
MW418.63 g/mol
LogP4.94
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171276906) has the molecular formula C15H24BrCl3N2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171276906
Molecular FormulaC15H24BrCl3N2
Molecular Weight418.63 g/mol
Exact Mass416.02
IUPAC Name1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1cc(Br)ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrClN2.2ClH/c1-11(2)9-15(19-7-5-18-6-8-19)13-10-12(16)3-4-14(13)17;;/h3-4,10-11,15,18H,5-9H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyXAQHVSKJUPYDFT-CKUXDGONSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(5-bromo-2-chlorophenyl)-4-methylpentyl]piperazine
CID 171310107
1-[(1S)-1-(2,5-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171275949
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182413
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309040
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
1-[(1S)-1-(5-bromo-2-chlorophenyl)pentyl]piperazine
CID 171309037
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171276906) is 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@@H](c1cc(Br)ccc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is XAQHVSKJUPYDFT-CKUXDGONSA-N. The full InChI is InChI=1S/C15H22BrClN2.2ClH/c1-11(2)9-15(19-7-5-18-6-8-19)13-10-12(16)3-4-14(13)17;;/h3-4,10-11,15,18H,5-9H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 418.63 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).