3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C14H21BrCl2N2O — CID 171299879

IUPAC3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1c(Br)ccc(C)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19BrN2O.2ClH/c1-3-12(17-8-6-16-7-9-17)13-11(15)5-4-10(2)14(13)18;;/h3-5,12,16,18H,1,6-9H2,2H3;2*1H/t12-;;/m1../s1
InChIKeyIBRPSMOSMTYRPU-CURYUGHLSA-N
MW384.15 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171299879) has the molecular formula C14H21BrCl2N2O and a molecular weight of 384.15 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171299879
Molecular FormulaC14H21BrCl2N2O
Molecular Weight384.15 g/mol
Exact Mass382.02
IUPAC Name3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1c(Br)ccc(C)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19BrN2O.2ClH/c1-3-12(17-8-6-16-7-9-17)13-11(15)5-4-10(2)14(13)18;;/h3-5,12,16,18H,1,6-9H2,2H3;2*1H/t12-;;/m1../s1
InChIKeyIBRPSMOSMTYRPU-CURYUGHLSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 53.44
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

4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297401
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171299902
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171282351
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171284121
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171299879) is 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@H](c1c(Br)ccc(C)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is IBRPSMOSMTYRPU-CURYUGHLSA-N. The full InChI is InChI=1S/C14H19BrN2O.2ClH/c1-3-12(17-8-6-16-7-9-17)13-11(15)5-4-10(2)14(13)18;;/h3-5,12,16,18H,1,6-9H2,2H3;2*1H/t12-;;/m1../s1.
What are the key properties of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 384.15 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171299879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).