(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C15H23Br2ClN2O — CID 171190292

IUPAC(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H22Br2N2O.ClH/c1-15(2,10-20)14(19-5-3-18-4-6-19)11-7-12(16)9-13(17)8-11;/h7-9,14,18,20H,3-6,10H2,1-2H3;1H/t14-;/m0./s1
InChIKeyLNZMJCHZKWKUMY-UQKRIMTDSA-N
MW442.62 g/mol
LogP3.60
Rot. Bonds4

About (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171190292) has the molecular formula C15H23Br2ClN2O and a molecular weight of 442.62 g/mol. Its IUPAC name is (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171190292
Molecular FormulaC15H23Br2ClN2O
Molecular Weight442.62 g/mol
Exact Mass439.99
IUPAC Name(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H22Br2N2O.ClH/c1-15(2,10-20)14(19-5-3-18-4-6-19)11-7-12(16)9-13(17)8-11;/h7-9,14,18,20H,3-6,10H2,1-2H3;1H/t14-;/m0./s1
InChIKeyLNZMJCHZKWKUMY-UQKRIMTDSA-N
XLogP3.60
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
1-[(1R)-1-(3,5-dibromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295363
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171180396
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596
(3R)-3-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179767
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178323
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190435

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171190292) is (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is CC(C)(CO)[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1.Cl.
What is the InChIKey of (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is LNZMJCHZKWKUMY-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H22Br2N2O.ClH/c1-15(2,10-20)14(19-5-3-18-4-6-19)11-7-12(16)9-13(17)8-11;/h7-9,14,18,20H,3-6,10H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 442.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171190292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).