1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride

C15H23Cl5N2 — CID 171295326

IUPAC1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Cl3N2.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)11-8-10(16)9-12(17)13(11)18;;/h8-9,14,19H,4-7H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyNMWBOUNMXBEFPD-UTLKBRERSA-N
MW408.63 g/mol
LogP5.48
Rot. Bonds2

About 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride

1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171295326) has the molecular formula C15H23Cl5N2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride
PubChem CID171295326
Molecular FormulaC15H23Cl5N2
Molecular Weight408.63 g/mol
Exact Mass406.03
IUPAC Name1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Cl3N2.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)11-8-10(16)9-12(17)13(11)18;;/h8-9,14,19H,4-7H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyNMWBOUNMXBEFPD-UTLKBRERSA-N
XLogP5.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol
CID 171190927
1-[(1R)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171289935
1-[(1S)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277310
1-[(1R)-1-(3,5-dichlorophenyl)-2,2-dimethylpropyl]piperazine
CID 171288417
1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779
1-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292788
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280166
1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine
CID 171310469
(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
CID 171189293
2,4-dichloro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171174905

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride (CID 171295326) is 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride is CC(C)(C)[C@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is NMWBOUNMXBEFPD-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21Cl3N2.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)11-8-10(16)9-12(17)13(11)18;;/h8-9,14,19H,4-7H2,1-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride?
1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 408.63 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).