3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol

C14H20BrClN2O — CID 171297703

IUPAC3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrClN2O/c1-2-3-12(18-8-6-17-7-9-18)13-10(15)4-5-11(16)14(13)19/h4-5,12,17,19H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyOCXDRCJYKMUHST-LBPRGKRZSA-N
MW347.68 g/mol
LogP3.55
Rot. Bonds4

About 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol

3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171297703) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
PubChem CID171297703
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrClN2O/c1-2-3-12(18-8-6-17-7-9-18)13-10(15)4-5-11(16)14(13)19/h4-5,12,17,19H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyOCXDRCJYKMUHST-LBPRGKRZSA-N
XLogP3.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.55
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

3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171299902
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298663
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300154
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol (CID 171297703) is 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol is CCC[C@@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is OCXDRCJYKMUHST-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-2-3-12(18-8-6-17-7-9-18)13-10(15)4-5-11(16)14(13)19/h4-5,12,17,19H,2-3,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 347.68 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171297703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).