1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride

C16H25BrCl2N2O2 — CID 171283159

IUPAC1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
SMILESCOc1cc([C@H](C2CC2)N2CCNCC2)c(OC)cc1Br.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-20-14-10-13(17)15(21-2)9-12(14)16(11-3-4-11)19-7-5-18-6-8-19;;/h9-11,16,18H,3-8H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyNJSUOFOZJHVSLQ-SQKCAUCHSA-N
MW428.20 g/mol
LogP3.67
Rot. Bonds5

About 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride

1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride (PubChem CID 171283159) has the molecular formula C16H25BrCl2N2O2 and a molecular weight of 428.20 g/mol. Its IUPAC name is 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
PubChem CID171283159
Molecular FormulaC16H25BrCl2N2O2
Molecular Weight428.20 g/mol
Exact Mass426.05
IUPAC Name1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
SMILESCOc1cc([C@H](C2CC2)N2CCNCC2)c(OC)cc1Br.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-20-14-10-13(17)15(21-2)9-12(14)16(11-3-4-11)19-7-5-18-6-8-19;;/h9-11,16,18H,3-8H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyNJSUOFOZJHVSLQ-SQKCAUCHSA-N
XLogP3.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]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-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171275113
1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171288222
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295771
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189768
2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171283687
1-[(R)-cyclopropyl-(4-methoxy-2-methylphenyl)methyl]piperazine;dihydrochloride
CID 171295234
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
CID 171287129

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride (CID 171283159) is 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride is COc1cc([C@H](C2CC2)N2CCNCC2)c(OC)cc1Br.Cl.Cl.
What is the InChIKey of 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The InChIKey is NJSUOFOZJHVSLQ-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H23BrN2O2.2ClH/c1-20-14-10-13(17)15(21-2)9-12(14)16(11-3-4-11)19-7-5-18-6-8-19;;/h9-11,16,18H,3-8H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride has a molecular weight of 428.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).