4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride

C13H20Cl2N2O2 — CID 171183229

IUPAC4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](CO)N2CCNCC2)c1O.Cl
InChIInChI=1S/C13H19ClN2O2.ClH/c1-9-6-10(14)7-11(13(9)18)12(8-17)16-4-2-15-3-5-16;/h6-7,12,15,17-18H,2-5,8H2,1H3;1H/t12-;/m1./s1
InChIKeyPLPNEVRZPNNVJV-UTONKHPSSA-N
MW307.22 g/mol
LogP1.71
Rot. Bonds3

About 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride

4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride (PubChem CID 171183229) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
PubChem CID171183229
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](CO)N2CCNCC2)c1O.Cl
InChIInChI=1S/C13H19ClN2O2.ClH/c1-9-6-10(14)7-11(13(9)18)12(8-17)16-4-2-15-3-5-16;/h6-7,12,15,17-18H,2-5,8H2,1H3;1H/t12-;/m1./s1
InChIKeyPLPNEVRZPNNVJV-UTONKHPSSA-N
XLogP1.71
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171283334
(2R)-2-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183677
(2S)-2-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183158
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171177895
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
2-chloro-6-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171183032
2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171162681
(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
The IUPAC name of 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride (CID 171183229) is 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride is Cc1cc(Cl)cc([C@@H](CO)N2CCNCC2)c1O.Cl.
What is the InChIKey of 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
The InChIKey is PLPNEVRZPNNVJV-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19ClN2O2.ClH/c1-9-6-10(14)7-11(13(9)18)12(8-17)16-4-2-15-3-5-16;/h6-7,12,15,17-18H,2-5,8H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride has a molecular weight of 307.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride is sourced from PubChem (CID 171183229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).