1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine

C21H36N2O — CID 135165094

IUPAC1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine
SMILESCC(C)(C)c1cccc(OCCCN2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C21H36N2O/c1-20(2,3)18-9-7-10-19(17-18)24-16-8-11-22-12-14-23(15-13-22)21(4,5)6/h7,9-10,17H,8,11-16H2,1-6H3
InChIKeyROMFJTIYXFEBKY-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.17
Rot. Bonds5

About 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine

1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine (PubChem CID 135165094) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine
PubChem CID135165094
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine
SMILESCC(C)(C)c1cccc(OCCCN2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C21H36N2O/c1-20(2,3)18-9-7-10-19(17-18)24-16-8-11-22-12-14-23(15-13-22)21(4,5)6/h7,9-10,17H,8,11-16H2,1-6H3
InChIKeyROMFJTIYXFEBKY-UHFFFAOYSA-N
XLogP4.17
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(3-tert-butylphenoxy)ethoxy]ethyl]morpholine;hydrochloride
CID 2995859
1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one
CID 59174585
2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63340060
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 20619549
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
1-[2-(2,4-difluorophenoxy)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine
CID 68945958
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
4-[2-[3-(2-methylbutan-2-yl)phenoxy]ethyl]morpholine
CID 70920966
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine (CID 135165094) is 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine is CC(C)(C)c1cccc(OCCCN2CCN(C(C)(C)C)CC2)c1.
What is the InChIKey of 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine?
The InChIKey is ROMFJTIYXFEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-20(2,3)18-9-7-10-19(17-18)24-16-8-11-22-12-14-23(15-13-22)21(4,5)6/h7,9-10,17H,8,11-16H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine?
1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine has a molecular weight of 332.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine is sourced from PubChem (CID 135165094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).