2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol

C17H24Cl2N2O — CID 171298455

IUPAC2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
SMILESOc1c([C@H](C2CCCCC2)N2CCNCC2)ccc(Cl)c1Cl
InChIInChI=1S/C17H24Cl2N2O/c18-14-7-6-13(17(22)15(14)19)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21/h6-7,12,16,20,22H,1-5,8-11H2/t16-/m0/s1
InChIKeyLFPIFRQYWAUHES-INIZCTEOSA-N
MW343.30 g/mol
LogP4.23
Rot. Bonds3

About 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol

2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol (PubChem CID 171298455) has the molecular formula C17H24Cl2N2O and a molecular weight of 343.30 g/mol. Its IUPAC name is 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
PubChem CID171298455
Molecular FormulaC17H24Cl2N2O
Molecular Weight343.30 g/mol
Exact Mass342.13
IUPAC Name2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
SMILESOc1c([C@H](C2CCCCC2)N2CCNCC2)ccc(Cl)c1Cl
InChIInChI=1S/C17H24Cl2N2O/c18-14-7-6-13(17(22)15(14)19)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21/h6-7,12,16,20,22H,1-5,8-11H2/t16-/m0/s1
InChIKeyLFPIFRQYWAUHES-INIZCTEOSA-N
XLogP4.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.23
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

2,3-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171300934
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
1-[(R)-cyclohexyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171288565
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol (CID 171298455) is 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol is Oc1c([C@H](C2CCCCC2)N2CCNCC2)ccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
The InChIKey is LFPIFRQYWAUHES-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24Cl2N2O/c18-14-7-6-13(17(22)15(14)19)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21/h6-7,12,16,20,22H,1-5,8-11H2/t16-/m0/s1.
What are the key properties of 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol has a molecular weight of 343.30 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171298455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).