4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H25BrCl2N2O — CID 171285516

IUPAC4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCC(C)C[C@H](c1cc(Br)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23BrN2O.2ClH/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19;;/h3-4,10-11,14,17,19H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyXMNAOHVTNBOGKE-FMOMHUKBSA-N
MW400.19 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171285516) has the molecular formula C15H25BrCl2N2O and a molecular weight of 400.19 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171285516
Molecular FormulaC15H25BrCl2N2O
Molecular Weight400.19 g/mol
Exact Mass398.05
IUPAC Name4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCC(C)C[C@H](c1cc(Br)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23BrN2O.2ClH/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19;;/h3-4,10-11,14,17,19H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyXMNAOHVTNBOGKE-FMOMHUKBSA-N
XLogP3.99
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]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

4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171285516) is 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CC(C)C[C@H](c1cc(Br)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is XMNAOHVTNBOGKE-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H23BrN2O.2ClH/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19;;/h3-4,10-11,14,17,19H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 400.19 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171285516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).