2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C15H22Cl4N2O — CID 171300953

IUPAC2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(Cl)c(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20Cl2N2O.2ClH/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20;;/h3-4,13,18,20H,1,5-9H2,2H3;2*1H/t13-;;/m1../s1
InChIKeyINGKZZFAVYJCNO-FFXKMJQXSA-N
MW388.17 g/mol
LogP4.46
Rot. Bonds4

About 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171300953) has the molecular formula C15H22Cl4N2O and a molecular weight of 388.17 g/mol. Its IUPAC name is 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171300953
Molecular FormulaC15H22Cl4N2O
Molecular Weight388.17 g/mol
Exact Mass386.05
IUPAC Name2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(Cl)c(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20Cl2N2O.2ClH/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20;;/h3-4,13,18,20H,1,5-9H2,2H3;2*1H/t13-;;/m1../s1
InChIKeyINGKZZFAVYJCNO-FFXKMJQXSA-N
XLogP4.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
2-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292792
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171300953) is 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=C(C)C[C@H](c1ccc(Cl)c(Cl)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is INGKZZFAVYJCNO-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H20Cl2N2O.2ClH/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20;;/h3-4,13,18,20H,1,5-9H2,2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 388.17 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171300953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).