3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride

C17H27BrCl2N2O — CID 171297414

IUPAC3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
SMILESCc1ccc(Br)c([C@H](C2CCCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H25BrN2O.2ClH/c1-12-6-7-14(18)15(17(12)21)16(13-4-2-3-5-13)20-10-8-19-9-11-20;;/h6-7,13,16,19,21H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyYRKXCVCIDSFDQZ-SQKCAUCHSA-N
MW426.23 g/mol
LogP4.44
Rot. Bonds3

About 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride

3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride (PubChem CID 171297414) has the molecular formula C17H27BrCl2N2O and a molecular weight of 426.23 g/mol. Its IUPAC name is 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
PubChem CID171297414
Molecular FormulaC17H27BrCl2N2O
Molecular Weight426.23 g/mol
Exact Mass424.07
IUPAC Name3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
SMILESCc1ccc(Br)c([C@H](C2CCCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H25BrN2O.2ClH/c1-12-6-7-14(18)15(17(12)21)16(13-4-2-3-5-13)20-10-8-19-9-11-20;;/h6-7,13,16,19,21H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyYRKXCVCIDSFDQZ-SQKCAUCHSA-N
XLogP4.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.44
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

3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
The IUPAC name of 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride (CID 171297414) is 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride.
What is the SMILES notation for 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
The canonical SMILES for 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride is Cc1ccc(Br)c([C@H](C2CCCC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
The InChIKey is YRKXCVCIDSFDQZ-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H25BrN2O.2ClH/c1-12-6-7-14(18)15(17(12)21)16(13-4-2-3-5-13)20-10-8-19-9-11-20;;/h6-7,13,16,19,21H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride has a molecular weight of 426.23 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride is sourced from PubChem (CID 171297414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).