1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride

C19H34Cl2N2 — CID 171275303

IUPAC1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C19H32N2.2ClH/c1-15(2)14-18(21-12-10-20-11-13-21)16-6-8-17(9-7-16)19(3,4)5;;/h6-9,15,18,20H,10-14H2,1-5H3;2*1H/t18-;;/m0../s1
InChIKeyRSASQUPQTALBMJ-NTEVMMBTSA-N
MW361.40 g/mol
LogP4.82
Rot. Bonds4

About 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171275303) has the molecular formula C19H34Cl2N2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171275303
Molecular FormulaC19H34Cl2N2
Molecular Weight361.40 g/mol
Exact Mass360.21
IUPAC Name1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C19H32N2.2ClH/c1-15(2)14-18(21-12-10-20-11-13-21)16-6-8-17(9-7-16)19(3,4)5;;/h6-9,15,18,20H,10-14H2,1-5H3;2*1H/t18-;;/m0../s1
InChIKeyRSASQUPQTALBMJ-NTEVMMBTSA-N
XLogP4.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[(1R)-1-(4-tert-butylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182372
(2R)-2-(4-tert-butylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183399
1-[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]piperazine
CID 171172366
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
CID 171294587
1-[(1S)-1-(4-tert-butylphenyl)pentyl]piperazine;dihydrochloride
CID 171308868
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
1-[(1S)-1-[4-(difluoromethoxy)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171278259
1-[(1S)-1-(4-tert-butylphenyl)-2-cyclopropylethyl]piperazine
CID 171275301
1-[(1R)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]piperazine
CID 171170906

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171275303) is 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is RSASQUPQTALBMJ-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H32N2.2ClH/c1-15(2)14-18(21-12-10-20-11-13-21)16-6-8-17(9-7-16)19(3,4)5;;/h6-9,15,18,20H,10-14H2,1-5H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 361.40 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-tert-butylphenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).