2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H22BrCl3N2O — CID 171300783

IUPAC2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20BrClN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)10-4-5-11(16)13(15)14(10)19;;/h4-5,12,17,19H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeySXRDUPVSWBQAGX-CURYUGHLSA-N
MW420.61 g/mol
LogP4.40
Rot. Bonds4

About 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171300783) has the molecular formula C14H22BrCl3N2O and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171300783
Molecular FormulaC14H22BrCl3N2O
Molecular Weight420.61 g/mol
Exact Mass418.00
IUPAC Name2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20BrClN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)10-4-5-11(16)13(15)14(10)19;;/h4-5,12,17,19H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeySXRDUPVSWBQAGX-CURYUGHLSA-N
XLogP4.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 54.40
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-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
1-[(1S)-1-(2,4-dichlorophenyl)butyl]piperazine;dihydrochloride
CID 171281865
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
1-[(1R)-1-(2,6-dichloro-3-pyridinyl)butyl]piperazine;dihydrochloride
CID 171289236

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171300783) is 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is SXRDUPVSWBQAGX-CURYUGHLSA-N. The full InChI is InChI=1S/C14H20BrClN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)10-4-5-11(16)13(15)14(10)19;;/h4-5,12,17,19H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 420.61 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171300783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).