3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C16H25BrCl2N2O2 — CID 171298672

IUPAC3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-3-4-5-13(19-10-8-18-9-11-19)15-12(17)6-7-14(21-2)16(15)20;;/h3,6-7,13,18,20H,1,4-5,8-11H2,2H3;2*1H/t13-;;/m0../s1
InChIKeySETCSPJTHKVJRM-GXKRWWSZSA-N
MW428.20 g/mol
LogP3.92
Rot. Bonds6

About 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171298672) has the molecular formula C16H25BrCl2N2O2 and a molecular weight of 428.20 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171298672
Molecular FormulaC16H25BrCl2N2O2
Molecular Weight428.20 g/mol
Exact Mass426.05
IUPAC Name3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-3-4-5-13(19-10-8-18-9-11-19)15-12(17)6-7-14(21-2)16(15)20;;/h3,6-7,13,18,20H,1,4-5,8-11H2,2H3;2*1H/t13-;;/m0../s1
InChIKeySETCSPJTHKVJRM-GXKRWWSZSA-N
XLogP3.92
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298663
6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297552
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300030
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171298637
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
1-[(1R)-1-(2-methoxynaphthalen-1-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171294742
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171298672) is 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1c(Br)ccc(OC)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is SETCSPJTHKVJRM-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H23BrN2O2.2ClH/c1-3-4-5-13(19-10-8-18-9-11-19)15-12(17)6-7-14(21-2)16(15)20;;/h3,6-7,13,18,20H,1,4-5,8-11H2,2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 428.20 g/mol, XLogP of 3.92, 6 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-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).