2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C15H26Cl2N2O — CID 171298318

IUPAC2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCCc1cccc([C@H](CC)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H24N2O.2ClH/c1-3-12-6-5-7-13(15(12)18)14(4-2)17-10-8-16-9-11-17;;/h5-7,14,16,18H,3-4,8-11H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyLMBORNBYWDWLBN-UTLKBRERSA-N
MW321.29 g/mol
LogP3.15
Rot. Bonds4

About 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171298318) has the molecular formula C15H26Cl2N2O and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171298318
Molecular FormulaC15H26Cl2N2O
Molecular Weight321.29 g/mol
Exact Mass320.14
IUPAC Name2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCCc1cccc([C@H](CC)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H24N2O.2ClH/c1-3-12-6-5-7-13(15(12)18)14(4-2)17-10-8-16-9-11-17;;/h5-7,14,16,18H,3-4,8-11H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyLMBORNBYWDWLBN-UTLKBRERSA-N
XLogP3.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.15
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-ethyl-6-(1-piperazin-1-ylethyl)phenol
CID 83896226
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171277444
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
1-[(1R)-1-(2,3-dimethylphenyl)propyl]piperazine
CID 96660511
1-[(1S)-1-(2,3-difluorophenyl)propyl]piperazine
CID 171164114
1-[(1R)-1-(2-methylphenyl)propyl]piperazine
CID 92754595
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171298318) is 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is CCc1cccc([C@H](CC)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is LMBORNBYWDWLBN-UTLKBRERSA-N. The full InChI is InChI=1S/C15H24N2O.2ClH/c1-3-12-6-5-7-13(15(12)18)14(4-2)17-10-8-16-9-11-17;;/h5-7,14,16,18H,3-4,8-11H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 321.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171298318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).