(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H22BrClN2O — CID 171189509

IUPAC(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc([C@H](CCO)N2CCNCC2)c(Br)c1.Cl
InChIInChI=1S/C14H21BrN2O.ClH/c1-11-2-3-12(13(15)10-11)14(4-9-18)17-7-5-16-6-8-17;/h2-3,10,14,16,18H,4-9H2,1H3;1H/t14-;/m0./s1
InChIKeyCSOSDPGXMJBCLN-UQKRIMTDSA-N
MW349.70 g/mol
LogP2.51
Rot. Bonds4

About (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189509) has the molecular formula C14H22BrClN2O and a molecular weight of 349.70 g/mol. Its IUPAC name is (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189509
Molecular FormulaC14H22BrClN2O
Molecular Weight349.70 g/mol
Exact Mass348.06
IUPAC Name(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc([C@H](CCO)N2CCNCC2)c(Br)c1.Cl
InChIInChI=1S/C14H21BrN2O.ClH/c1-11-2-3-12(13(15)10-11)14(4-9-18)17-7-5-16-6-8-17;/h2-3,10,14,16,18H,4-9H2,1H3;1H/t14-;/m0./s1
InChIKeyCSOSDPGXMJBCLN-UQKRIMTDSA-N
XLogP2.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95459507
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
(2S)-2-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183158

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189509) is (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cc1ccc([C@H](CCO)N2CCNCC2)c(Br)c1.Cl.
What is the InChIKey of (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is CSOSDPGXMJBCLN-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H21BrN2O.ClH/c1-11-2-3-12(13(15)10-11)14(4-9-18)17-7-5-16-6-8-17;/h2-3,10,14,16,18H,4-9H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 349.70 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).