1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride

C16H27BrCl2N2O — CID 171278491

IUPAC1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(Br)ccc1OCC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-3-5-15(19-10-8-18-9-11-19)14-12-13(17)6-7-16(14)20-4-2;;/h6-7,12,15,18H,3-5,8-11H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyBWXKKDUYAMOQEE-CKUXDGONSA-N
MW414.22 g/mol
LogP4.44
Rot. Bonds6

About 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171278491) has the molecular formula C16H27BrCl2N2O and a molecular weight of 414.22 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
PubChem CID171278491
Molecular FormulaC16H27BrCl2N2O
Molecular Weight414.22 g/mol
Exact Mass412.07
IUPAC Name1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(Br)ccc1OCC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-3-5-15(19-10-8-18-9-11-19)14-12-13(17)6-7-16(14)20-4-2;;/h6-7,12,15,18H,3-5,8-11H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyBWXKKDUYAMOQEE-CKUXDGONSA-N
XLogP4.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;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

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029
1-[(5-bromo-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3428738
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride (CID 171278491) is 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1cc(Br)ccc1OCC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is BWXKKDUYAMOQEE-CKUXDGONSA-N. The full InChI is InChI=1S/C16H25BrN2O.2ClH/c1-3-5-15(19-10-8-18-9-11-19)14-12-13(17)6-7-16(14)20-4-2;;/h6-7,12,15,18H,3-5,8-11H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 414.22 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).