4-(2,5-dimethylphenoxy)butyl-diethylazanium

C16H28NO+ — CID 2245590

IUPAC4-(2,5-dimethylphenoxy)butyl-diethylazanium
SMILESCC[NH+](CC)CCCCOc1cc(C)ccc1C
InChIInChI=1S/C16H27NO/c1-5-17(6-2)11-7-8-12-18-16-13-14(3)9-10-15(16)4/h9-10,13H,5-8,11-12H2,1-4H3/p+1
InChIKeyZRDXONHOWRNZKU-UHFFFAOYSA-O
MW250.41 g/mol
LogP2.39
Rot. Bonds8

About 4-(2,5-dimethylphenoxy)butyl-diethylazanium

4-(2,5-dimethylphenoxy)butyl-diethylazanium (PubChem CID 2245590) has the molecular formula C16H28NO+ and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)butyl-diethylazanium.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)butyl-diethylazanium
PubChem CID2245590
Molecular FormulaC16H28NO+
Molecular Weight250.41 g/mol
Exact Mass250.22
IUPAC Name4-(2,5-dimethylphenoxy)butyl-diethylazanium
SMILESCC[NH+](CC)CCCCOc1cc(C)ccc1C
InChIInChI=1S/C16H27NO/c1-5-17(6-2)11-7-8-12-18-16-13-14(3)9-10-15(16)4/h9-10,13H,5-8,11-12H2,1-4H3/p+1
InChIKeyZRDXONHOWRNZKU-UHFFFAOYSA-O
XLogP2.39
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.39
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

1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
N-[4-(2,5-dimethylphenoxy)butyl]cyclopropanamine
CID 62454096
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
2-but-3-ynoxy-1,4-dimethylbenzene
CID 63657851
2-[6-(2,5-dimethylphenoxy)hexyl-(2-hydroxyethyl)amino]ethanol
CID 118501595
2-(3,3-diethoxypropoxy)-1,4-dimethylbenzene
CID 11779994

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)butyl-diethylazanium?
The IUPAC name of 4-(2,5-dimethylphenoxy)butyl-diethylazanium (CID 2245590) is 4-(2,5-dimethylphenoxy)butyl-diethylazanium.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)butyl-diethylazanium?
The canonical SMILES for 4-(2,5-dimethylphenoxy)butyl-diethylazanium is CC[NH+](CC)CCCCOc1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenoxy)butyl-diethylazanium?
The InChIKey is ZRDXONHOWRNZKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO/c1-5-17(6-2)11-7-8-12-18-16-13-14(3)9-10-15(16)4/h9-10,13H,5-8,11-12H2,1-4H3/p+1.
What are the key properties of 4-(2,5-dimethylphenoxy)butyl-diethylazanium?
4-(2,5-dimethylphenoxy)butyl-diethylazanium has a molecular weight of 250.41 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)butyl-diethylazanium is sourced from PubChem (CID 2245590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).