2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium

C19H34NO3+ — CID 2297274

IUPAC2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOCCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H33NO3/c1-16-15-17(19(2,3)4)7-8-18(16)23-14-13-22-12-10-20-9-6-11-21-5/h7-8,15,20H,6,9-14H2,1-5H3/p+1
InChIKeyHSYKGAKTBAVVGL-UHFFFAOYSA-O
MW324.49 g/mol
LogP2.29
Rot. Bonds11

About 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium

2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium (PubChem CID 2297274) has the molecular formula C19H34NO3+ and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
PubChem CID2297274
Molecular FormulaC19H34NO3+
Molecular Weight324.49 g/mol
Exact Mass324.25
IUPAC Name2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOCCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H33NO3/c1-16-15-17(19(2,3)4)7-8-18(16)23-14-13-22-12-10-20-9-6-11-21-5/h7-8,15,20H,6,9-14H2,1-5H3/p+1
InChIKeyHSYKGAKTBAVVGL-UHFFFAOYSA-O
XLogP2.29
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280492
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
CID 2299424
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478
4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181239
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
3-methoxypropyl-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azanium
CID 7470336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
The IUPAC name of 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium (CID 2297274) is 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium.
What is the SMILES notation for 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
The canonical SMILES for 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium is COCCC[NH2+]CCOCCOc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
The InChIKey is HSYKGAKTBAVVGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H33NO3/c1-16-15-17(19(2,3)4)7-8-18(16)23-14-13-22-12-10-20-9-6-11-21-5/h7-8,15,20H,6,9-14H2,1-5H3/p+1.
What are the key properties of 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium has a molecular weight of 324.49 g/mol, XLogP of 2.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 2297274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).