1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

C17H29BrCl2N2O2 — CID 171275614

IUPAC1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(OC)c1Br.Cl.Cl
InChIInChI=1S/C17H27BrN2O2.2ClH/c1-17(2,3)16(20-8-6-19-7-9-20)12-10-13(21-4)15(18)14(11-12)22-5;;/h10-11,16,19H,6-9H2,1-5H3;2*1H/t16-;;/m1../s1
InChIKeyGSHQUBBUTVCGPB-GGMCWBHBSA-N
MW444.24 g/mol
LogP4.30
Rot. Bonds4

About 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171275614) has the molecular formula C17H29BrCl2N2O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171275614
Molecular FormulaC17H29BrCl2N2O2
Molecular Weight444.24 g/mol
Exact Mass442.08
IUPAC Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(OC)c1Br.Cl.Cl
InChIInChI=1S/C17H27BrN2O2.2ClH/c1-17(2,3)16(20-8-6-19-7-9-20)12-10-13(21-4)15(18)14(11-12)22-5;;/h10-11,16,19H,6-9H2,1-5H3;2*1H/t16-;;/m1../s1
InChIKeyGSHQUBBUTVCGPB-GGMCWBHBSA-N
XLogP4.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
CID 171273795
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
1-[(1R)-1-(3,5-dibromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295363
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171285692
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275028
1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273581

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171275614) is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is COc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(OC)c1Br.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is GSHQUBBUTVCGPB-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H27BrN2O2.2ClH/c1-17(2,3)16(20-8-6-19-7-9-20)12-10-13(21-4)15(18)14(11-12)22-5;;/h10-11,16,19H,6-9H2,1-5H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 444.24 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).