tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium

C16H28NO+ — CID 2262208

IUPACtert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
SMILESCC(C)(C)[NH2+]CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-15(2,3)13-7-9-14(10-8-13)18-12-11-17-16(4,5)6/h7-10,17H,11-12H2,1-6H3/p+1
InChIKeyXKJUSWCLEMFPKN-UHFFFAOYSA-O
MW250.41 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium

tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium (PubChem CID 2262208) has the molecular formula C16H28NO+ and a molecular weight of 250.41 g/mol. Its IUPAC name is tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
PubChem CID2262208
Molecular FormulaC16H28NO+
Molecular Weight250.41 g/mol
Exact Mass250.22
IUPAC Nametert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
SMILESCC(C)(C)[NH2+]CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-15(2,3)13-7-9-14(10-8-13)18-12-11-17-16(4,5)6/h7-10,17H,11-12H2,1-6H3/p+1
InChIKeyXKJUSWCLEMFPKN-UHFFFAOYSA-O
XLogP2.72
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-(4-methoxyphenoxy)propyl]azanium
CID 2249420
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-tert-butyl-4-(3-deuteriopropoxy)benzene
CID 177106772
butyl-[5-(4-tert-butylphenoxy)pentyl]azanium
CID 2248472
2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
1-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium?
The IUPAC name of tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium (CID 2262208) is tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium.
What is the SMILES notation for tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium?
The canonical SMILES for tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium is CC(C)(C)[NH2+]CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium?
The InChIKey is XKJUSWCLEMFPKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO/c1-15(2,3)13-7-9-14(10-8-13)18-12-11-17-16(4,5)6/h7-10,17H,11-12H2,1-6H3/p+1.
What are the key properties of tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium?
tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium has a molecular weight of 250.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium is sourced from PubChem (CID 2262208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).