3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol

C16H22Br2N2O — CID 171300252

IUPAC3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)ccc(Br)c1[C@@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H22Br2N2O/c17-12-5-6-13(18)16(21)14(12)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m1/s1
InChIKeyAFXIHTFVWYRFBQ-OAHLLOKOSA-N
MW418.17 g/mol
LogP4.05
Rot. Bonds3

About 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol

3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol (PubChem CID 171300252) has the molecular formula C16H22Br2N2O and a molecular weight of 418.17 g/mol. Its IUPAC name is 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
PubChem CID171300252
Molecular FormulaC16H22Br2N2O
Molecular Weight418.17 g/mol
Exact Mass416.01
IUPAC Name3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)ccc(Br)c1[C@@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H22Br2N2O/c17-12-5-6-13(18)16(21)14(12)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m1/s1
InChIKeyAFXIHTFVWYRFBQ-OAHLLOKOSA-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

6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 171301928
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171297333
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol (CID 171300252) is 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol is Oc1c(Br)ccc(Br)c1[C@@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The InChIKey is AFXIHTFVWYRFBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22Br2N2O/c17-12-5-6-13(18)16(21)14(12)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m1/s1.
What are the key properties of 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol?
3,6-dibromo-2-[(R)-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 3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171300252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).