(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol

C15H21Cl3N2O — CID 171190927

IUPAC(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol
SMILESCC(C)(CO)[C@@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21Cl3N2O/c1-15(2,9-21)14(20-5-3-19-4-6-20)11-7-10(16)8-12(17)13(11)18/h7-8,14,19,21H,3-6,9H2,1-2H3/t14-/m1/s1
InChIKeyTWUVCZMDLVCQSU-CQSZACIVSA-N
MW351.71 g/mol
LogP3.61
Rot. Bonds4

About (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol

(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol (PubChem CID 171190927) has the molecular formula C15H21Cl3N2O and a molecular weight of 351.71 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol
PubChem CID171190927
Molecular FormulaC15H21Cl3N2O
Molecular Weight351.71 g/mol
Exact Mass350.07
IUPAC Name(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol
SMILESCC(C)(CO)[C@@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21Cl3N2O/c1-15(2,9-21)14(20-5-3-19-4-6-20)11-7-10(16)8-12(17)13(11)18/h7-8,14,19,21H,3-6,9H2,1-2H3/t14-/m1/s1
InChIKeyTWUVCZMDLVCQSU-CQSZACIVSA-N
XLogP3.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171295326
(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176463
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171181372
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171177098
(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
CID 171189293
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973
(3S)-3-(2-fluoro-5-iodophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181489
1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol (CID 171190927) is (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol is CC(C)(CO)[C@@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol?
The InChIKey is TWUVCZMDLVCQSU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21Cl3N2O/c1-15(2,9-21)14(20-5-3-19-4-6-20)11-7-10(16)8-12(17)13(11)18/h7-8,14,19,21H,3-6,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol?
(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol has a molecular weight of 351.71 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol is sourced from PubChem (CID 171190927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).