1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine

C13H28N2OS — CID 146617007

IUPAC1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine
SMILESCSN1CCN(CCOCCC(C)(C)C)CC1
InChIInChI=1S/C13H28N2OS/c1-13(2,3)5-11-16-12-10-14-6-8-15(17-4)9-7-14/h5-12H2,1-4H3
InChIKeyQNRRCNUMRGPPBX-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.33
Rot. Bonds6

About 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine

1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine (PubChem CID 146617007) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine
PubChem CID146617007
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine
SMILESCSN1CCN(CCOCCC(C)(C)C)CC1
InChIInChI=1S/C13H28N2OS/c1-13(2,3)5-11-16-12-10-14-6-8-15(17-4)9-7-14/h5-12H2,1-4H3
InChIKeyQNRRCNUMRGPPBX-UHFFFAOYSA-N
XLogP2.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,3-dimethylbutoxy)ethyl]-4-(3,3-dimethylbutyl)piperazine
CID 139545699
2-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]ethanol
CID 138648065
1-tert-butyl-4-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethyl]piperazine
CID 139545698
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
1-tert-butyl-4-[2-(2-propoxyethoxy)ethyl]piperazine
CID 166875795
1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine
CID 153439588
1-tert-butyl-4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]piperazine
CID 135167668
1-tert-butyl-4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine
CID 171446821
1-(4,4-dimethylpentyl)-4-[5-[(2-methylpropan-2-yl)oxy]pentyl]piperazine
CID 134488975
1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane
CID 89088129
4-[2-(4,4-dimethylpentoxy)ethyl]morpholine;N-methylethanamine
CID 142623125
(1S,4S)-2-[2-(5,5-dimethylhexoxy)ethyl]-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 146521582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine?
The IUPAC name of 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine (CID 146617007) is 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine.
What is the SMILES notation for 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine?
The canonical SMILES for 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine is CSN1CCN(CCOCCC(C)(C)C)CC1.
What is the InChIKey of 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine?
The InChIKey is QNRRCNUMRGPPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-13(2,3)5-11-16-12-10-14-6-8-15(17-4)9-7-14/h5-12H2,1-4H3.
What are the key properties of 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine?
1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine has a molecular weight of 260.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine is sourced from PubChem (CID 146617007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).