2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium

C18H32NO3+ — CID 2280492

IUPAC2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C18H31NO3/c1-18(2,3)16-8-5-6-9-17(16)22-15-14-21-13-11-19-10-7-12-20-4/h5-6,8-9,19H,7,10-15H2,1-4H3/p+1
InChIKeyUHMMNGWUUQIBAQ-UHFFFAOYSA-O
MW310.46 g/mol
LogP1.98
Rot. Bonds11

About 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium

2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium (PubChem CID 2280492) has the molecular formula C18H32NO3+ and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
PubChem CID2280492
Molecular FormulaC18H32NO3+
Molecular Weight310.46 g/mol
Exact Mass310.24
IUPAC Name2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C18H31NO3/c1-18(2,3)16-8-5-6-9-17(16)22-15-14-21-13-11-19-10-7-12-20-4/h5-6,8-9,19H,7,10-15H2,1-4H3/p+1
InChIKeyUHMMNGWUUQIBAQ-UHFFFAOYSA-O
XLogP1.98
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.98
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

1-tert-butyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104567723
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]ethyl-(3-methoxypropyl)azanium
CID 7381522
5-(2-tert-butylphenoxy)pentyl-(2-hydroxyethyl)azanium
CID 2251057
2-[2-(4-chlorophenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280876
N-[2-[2-(2-tert-butylphenoxy)ethoxy]ethyl]butan-1-amine
CID 2280746
3-methoxypropyl-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azanium
CID 7470336
2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280477
1-tert-butyl-2-heptoxybenzene
CID 64763672
1-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzene
CID 63458032
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
The IUPAC name of 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium (CID 2280492) is 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium.
What is the SMILES notation for 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
The canonical SMILES for 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium is COCCC[NH2+]CCOCCOc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
The InChIKey is UHMMNGWUUQIBAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H31NO3/c1-18(2,3)16-8-5-6-9-17(16)22-15-14-21-13-11-19-10-7-12-20-4/h5-6,8-9,19H,7,10-15H2,1-4H3/p+1.
What are the key properties of 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium?
2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium has a molecular weight of 310.46 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 2280492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).