4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium

C16H27ClNO+ — CID 2262334

IUPAC4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium
SMILESCC[NH+](CC)CCCCOc1c(C)cc(C)cc1Cl
InChIInChI=1S/C16H26ClNO/c1-5-18(6-2)9-7-8-10-19-16-14(4)11-13(3)12-15(16)17/h11-12H,5-10H2,1-4H3/p+1
InChIKeyCCQLNYXRJVFHLU-UHFFFAOYSA-O
MW284.85 g/mol
LogP3.04
Rot. Bonds8

About 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium

4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium (PubChem CID 2262334) has the molecular formula C16H27ClNO+ and a molecular weight of 284.85 g/mol. Its IUPAC name is 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium.

Molecular Properties

Compound Name4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium
PubChem CID2262334
Molecular FormulaC16H27ClNO+
Molecular Weight284.85 g/mol
Exact Mass284.18
IUPAC Name4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium
SMILESCC[NH+](CC)CCCCOc1c(C)cc(C)cc1Cl
InChIInChI=1S/C16H26ClNO/c1-5-18(6-2)9-7-8-10-19-16-14(4)11-13(3)12-15(16)17/h11-12H,5-10H2,1-4H3/p+1
InChIKeyCCQLNYXRJVFHLU-UHFFFAOYSA-O
XLogP3.04
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dimethylphenoxy)butyl-diethylazanium
CID 2245590
1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
1-chloro-2-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene
CID 2283038
2-(4-bromo-2-chloro-6-methylphenoxy)ethanamine
CID 62599292
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
2-(2,6-dichloro-4-methylphenoxy)ethanol
CID 21396902
4-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]morpholine
CID 869403
4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine
CID 171982079
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium?
The IUPAC name of 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium (CID 2262334) is 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium.
What is the SMILES notation for 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium?
The canonical SMILES for 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium is CC[NH+](CC)CCCCOc1c(C)cc(C)cc1Cl.
What is the InChIKey of 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium?
The InChIKey is CCQLNYXRJVFHLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26ClNO/c1-5-18(6-2)9-7-8-10-19-16-14(4)11-13(3)12-15(16)17/h11-12H,5-10H2,1-4H3/p+1.
What are the key properties of 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium?
4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium has a molecular weight of 284.85 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium is sourced from PubChem (CID 2262334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).