(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol

C13H18Br2N2O — CID 171189757

IUPAC(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H18Br2N2O/c14-11-2-1-10(9-12(11)15)13(3-8-18)17-6-4-16-5-7-17/h1-2,9,13,16,18H,3-8H2/t13-/m0/s1
InChIKeyDCCFUCQFRBOAQV-ZDUSSCGKSA-N
MW378.11 g/mol
LogP2.54
Rot. Bonds4

About (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171189757) has the molecular formula C13H18Br2N2O and a molecular weight of 378.11 g/mol. Its IUPAC name is (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171189757
Molecular FormulaC13H18Br2N2O
Molecular Weight378.11 g/mol
Exact Mass375.98
IUPAC Name(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H18Br2N2O/c14-11-2-1-10(9-12(11)15)13(3-8-18)17-6-4-16-5-7-17/h1-2,9,13,16,18H,3-8H2/t13-/m0/s1
InChIKeyDCCFUCQFRBOAQV-ZDUSSCGKSA-N
XLogP2.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171296260
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(3R)-3-(3-chlorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189010
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188985

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol (CID 171189757) is (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol is OCC[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is DCCFUCQFRBOAQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18Br2N2O/c14-11-2-1-10(9-12(11)15)13(3-8-18)17-6-4-16-5-7-17/h1-2,9,13,16,18H,3-8H2/t13-/m0/s1.
What are the key properties of (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 378.11 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171189757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).