2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride

C16H24BrCl3N2O — CID 171300773

IUPAC2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(Cl)c1Br
InChIInChI=1S/C16H22BrClN2O.2ClH/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20;;/h5-6,11,15,19,21H,1-4,7-10H2;2*1H/t15-;;/m1../s1
InChIKeyKSRHZKKRMGCXTH-QCUBGVIVSA-N
MW446.64 g/mol
LogP4.79
Rot. Bonds3

About 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride

2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171300773) has the molecular formula C16H24BrCl3N2O and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171300773
Molecular FormulaC16H24BrCl3N2O
Molecular Weight446.64 g/mol
Exact Mass444.01
IUPAC Name2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(Cl)c1Br
InChIInChI=1S/C16H22BrClN2O.2ClH/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20;;/h5-6,11,15,19,21H,1-4,7-10H2;2*1H/t15-;;/m1../s1
InChIKeyKSRHZKKRMGCXTH-QCUBGVIVSA-N
XLogP4.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171298455
2,3-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171300934
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171276894
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171300773) is 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.Oc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is KSRHZKKRMGCXTH-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H22BrClN2O.2ClH/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20;;/h5-6,11,15,19,21H,1-4,7-10H2;2*1H/t15-;;/m1../s1.
What are the key properties of 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 446.64 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).