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

C14H21BrN2O2 — CID 171298637

IUPAC3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1
InChIInChI=1S/C14H21BrN2O2/c1-3-11(17-8-6-16-7-9-17)13-10(15)4-5-12(19-2)14(13)18/h4-5,11,16,18H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyDEXINYMLIJBFJR-NSHDSACASA-N
MW329.24 g/mol
LogP2.52
Rot. Bonds4

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

3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol (PubChem CID 171298637) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
PubChem CID171298637
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1
InChIInChI=1S/C14H21BrN2O2/c1-3-11(17-8-6-16-7-9-17)13-10(15)4-5-12(19-2)14(13)18/h4-5,11,16,18H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyDEXINYMLIJBFJR-NSHDSACASA-N
XLogP2.52
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.52
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-ylbutyl]phenol
CID 171298663
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171299902
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol (CID 171298637) is 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol is CC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol?
The InChIKey is DEXINYMLIJBFJR-NSHDSACASA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-11(17-8-6-16-7-9-17)13-10(15)4-5-12(19-2)14(13)18/h4-5,11,16,18H,3,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol?
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol has a molecular weight of 329.24 g/mol, XLogP of 2.52, 4 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-ylpropyl]phenol is sourced from PubChem (CID 171298637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).