1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine

C19H31ClN2O — CID 2299696

IUPAC1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
SMILESCN1CCN(CCCCOc2ccc(Cl)cc2C(C)(C)C)CC1
InChIInChI=1S/C19H31ClN2O/c1-19(2,3)17-15-16(20)7-8-18(17)23-14-6-5-9-22-12-10-21(4)11-13-22/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyIHHXEMPNBVKAHX-UHFFFAOYSA-N
MW338.92 g/mol
LogP4.04
Rot. Bonds6

About 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine

1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine (PubChem CID 2299696) has the molecular formula C19H31ClN2O and a molecular weight of 338.92 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
PubChem CID2299696
Molecular FormulaC19H31ClN2O
Molecular Weight338.92 g/mol
Exact Mass338.21
IUPAC Name1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
SMILESCN1CCN(CCCCOc2ccc(Cl)cc2C(C)(C)C)CC1
InChIInChI=1S/C19H31ClN2O/c1-19(2,3)17-15-16(20)7-8-18(17)23-14-6-5-9-22-12-10-21(4)11-13-22/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyIHHXEMPNBVKAHX-UHFFFAOYSA-N
XLogP4.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.92
LogP ≤ 54.04
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

1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098
4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholine
CID 2935442
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
1-[5-(2-tert-butyl-4-methylphenoxy)pentyl]piperazine
CID 5223642
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
1-[3-[4-chloro-2-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 170862929
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine (CID 2299696) is 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine is CN1CCN(CCCCOc2ccc(Cl)cc2C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine?
The InChIKey is IHHXEMPNBVKAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O/c1-19(2,3)17-15-16(20)7-8-18(17)23-14-6-5-9-22-12-10-21(4)11-13-22/h7-8,15H,5-6,9-14H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine?
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine has a molecular weight of 338.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine is sourced from PubChem (CID 2299696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).