3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol

C16H22Br2N2O — CID 171297333

IUPAC3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESOc1cc(Br)cc(Br)c1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H22Br2N2O/c17-12-9-13(18)15(14(21)10-12)16(11-3-1-2-4-11)20-7-5-19-6-8-20/h9-11,16,19,21H,1-8H2/t16-/m0/s1
InChIKeySDZWTYJRTHWEOB-INIZCTEOSA-N
MW418.17 g/mol
LogP4.05
Rot. Bonds3

About 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol

3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol (PubChem CID 171297333) has the molecular formula C16H22Br2N2O and a molecular weight of 418.17 g/mol. Its IUPAC name is 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
PubChem CID171297333
Molecular FormulaC16H22Br2N2O
Molecular Weight418.17 g/mol
Exact Mass416.01
IUPAC Name3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESOc1cc(Br)cc(Br)c1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H22Br2N2O/c17-12-9-13(18)15(14(21)10-12)16(11-3-1-2-4-11)20-7-5-19-6-8-20/h9-11,16,19,21H,1-8H2/t16-/m0/s1
InChIKeySDZWTYJRTHWEOB-INIZCTEOSA-N
XLogP4.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171299813
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
CID 171284672
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171165147
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300132
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171299804
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300130
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
1-[(S)-cyclopentyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283648
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171272484
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol (CID 171297333) is 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol is Oc1cc(Br)cc(Br)c1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The InChIKey is SDZWTYJRTHWEOB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22Br2N2O/c17-12-9-13(18)15(14(21)10-12)16(11-3-1-2-4-11)20-7-5-19-6-8-20/h9-11,16,19,21H,1-8H2/t16-/m0/s1.
What are the key properties of 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol has a molecular weight of 418.17 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171297333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).