2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C23H42Cl2N2O — CID 171275342

IUPAC2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC(C)(C)c1cc([C@@H](N2CCNCC2)C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C23H40N2O.2ClH/c1-21(2,3)16-14-17(19(26)18(15-16)22(4,5)6)20(23(7,8)9)25-12-10-24-11-13-25;;/h14-15,20,24,26H,10-13H2,1-9H3;2*1H/t20-;;/m1../s1
InChIKeyUCTANEYFHRNWSD-FAVHNTAZSA-N
MW433.51 g/mol
LogP5.82
Rot. Bonds2

About 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride

2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171275342) has the molecular formula C23H42Cl2N2O and a molecular weight of 433.51 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171275342
Molecular FormulaC23H42Cl2N2O
Molecular Weight433.51 g/mol
Exact Mass432.27
IUPAC Name2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC(C)(C)c1cc([C@@H](N2CCNCC2)C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C23H40N2O.2ClH/c1-21(2,3)16-14-17(19(26)18(15-16)22(4,5)6)20(23(7,8)9)25-12-10-24-11-13-25;;/h14-15,20,24,26H,10-13H2,1-9H3;2*1H/t20-;;/m1../s1
InChIKeyUCTANEYFHRNWSD-FAVHNTAZSA-N
XLogP5.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179265
(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306669
2,4-ditert-butyl-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171287953
2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307577
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171308873
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807
2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
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
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171275342) is 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride is CC(C)(C)c1cc([C@@H](N2CCNCC2)C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is UCTANEYFHRNWSD-FAVHNTAZSA-N. The full InChI is InChI=1S/C23H40N2O.2ClH/c1-21(2,3)16-14-17(19(26)18(15-16)22(4,5)6)20(23(7,8)9)25-12-10-24-11-13-25;;/h14-15,20,24,26H,10-13H2,1-9H3;2*1H/t20-;;/m1../s1.
What are the key properties of 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 433.51 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171275342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).