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

C15H23BrN2O2 — CID 171298663

IUPAC3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O2/c1-3-4-12(18-9-7-17-8-10-18)14-11(16)5-6-13(20-2)15(14)19/h5-6,12,17,19H,3-4,7-10H2,1-2H3/t12-/m0/s1
InChIKeyCYOCYRJUMVNKHF-LBPRGKRZSA-N
MW343.27 g/mol
LogP2.91
Rot. Bonds5

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

3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171298663) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
PubChem CID171298663
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O2/c1-3-4-12(18-9-7-17-8-10-18)14-11(16)5-6-13(20-2)15(14)19/h5-6,12,17,19H,3-4,7-10H2,1-2H3/t12-/m0/s1
InChIKeyCYOCYRJUMVNKHF-LBPRGKRZSA-N
XLogP2.91
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171298637
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171299902
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
2-methoxy-5-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273405
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol (CID 171298663) is 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol is CCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is CYOCYRJUMVNKHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-4-12(18-9-7-17-8-10-18)14-11(16)5-6-13(20-2)15(14)19/h5-6,12,17,19H,3-4,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol?
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 343.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171298663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).