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

C17H27Cl2FN2O — CID 171300893

IUPAC2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
SMILESCc1ccc(F)c([C@@H](C2CCCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H25FN2O.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-;;/m1../s1
InChIKeyQBBNJVIHDKZWMU-GGMCWBHBSA-N
MW365.32 g/mol
LogP3.82
Rot. Bonds3

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

2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride (PubChem CID 171300893) has the molecular formula C17H27Cl2FN2O and a molecular weight of 365.32 g/mol. Its IUPAC name is 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
PubChem CID171300893
Molecular FormulaC17H27Cl2FN2O
Molecular Weight365.32 g/mol
Exact Mass364.15
IUPAC Name2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
SMILESCc1ccc(F)c([C@@H](C2CCCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H25FN2O.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-;;/m1../s1
InChIKeyQBBNJVIHDKZWMU-GGMCWBHBSA-N
XLogP3.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.82
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

2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
1-[(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethyl]piperazine
CID 171171851
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride?
The IUPAC name of 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride (CID 171300893) is 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride.
What is the SMILES notation for 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride?
The canonical SMILES for 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride is Cc1ccc(F)c([C@@H](C2CCCC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride?
The InChIKey is QBBNJVIHDKZWMU-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H25FN2O.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-;;/m1../s1.
What are the key properties of 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride?
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride has a molecular weight of 365.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride is sourced from PubChem (CID 171300893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).