2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium

C21H39N2O+ — CID 20828996

IUPAC2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCCC(C)N(CC)CC[N+](CC)(CC)CCOc1cccc(C)c1
InChIInChI=1S/C21H39N2O/c1-7-20(6)22(8-2)14-15-23(9-3,10-4)16-17-24-21-13-11-12-19(5)18-21/h11-13,18,20H,7-10,14-17H2,1-6H3/q+1
InChIKeyJKGZWHFGDFMLMA-UHFFFAOYSA-N
MW335.56 g/mol
LogP4.35
Rot. Bonds12

About 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium

2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium (PubChem CID 20828996) has the molecular formula C21H39N2O+ and a molecular weight of 335.56 g/mol. Its IUPAC name is 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Name2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
PubChem CID20828996
Molecular FormulaC21H39N2O+
Molecular Weight335.56 g/mol
Exact Mass335.31
IUPAC Name2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCCC(C)N(CC)CC[N+](CC)(CC)CCOc1cccc(C)c1
InChIInChI=1S/C21H39N2O/c1-7-20(6)22(8-2)14-15-23(9-3,10-4)16-17-24-21-13-11-12-19(5)18-21/h11-13,18,20H,7-10,14-17H2,1-6H3/q+1
InChIKeyJKGZWHFGDFMLMA-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine
CID 20829003
2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 157279013
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 21333855
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
3-[2-[butan-2-yl(ethyl)amino]ethoxy]benzohydrazide
CID 63572520
N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 62421824
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-[2-(3-methylphenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691972
4-methyl-1-(3-methylphenoxy)hexan-3-amine
CID 105170434
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
The IUPAC name of 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium (CID 20828996) is 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium.
What is the SMILES notation for 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
The canonical SMILES for 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium is CCC(C)N(CC)CC[N+](CC)(CC)CCOc1cccc(C)c1.
What is the InChIKey of 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
The InChIKey is JKGZWHFGDFMLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N2O/c1-7-20(6)22(8-2)14-15-23(9-3,10-4)16-17-24-21-13-11-12-19(5)18-21/h11-13,18,20H,7-10,14-17H2,1-6H3/q+1.
What are the key properties of 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium has a molecular weight of 335.56 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 20828996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).