4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine

C16H26ClNO — CID 3039002

IUPAC4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine
SMILESCCN(CCCCCl)CCOc1c(C)cccc1C
InChIInChI=1S/C16H26ClNO/c1-4-18(11-6-5-10-17)12-13-19-16-14(2)8-7-9-15(16)3/h7-9H,4-6,10-13H2,1-3H3
InChIKeyWYFDJLXLZYJHMQ-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.02
Rot. Bonds9

About 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine

4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine (PubChem CID 3039002) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine
PubChem CID3039002
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine
SMILESCCN(CCCCCl)CCOc1c(C)cccc1C
InChIInChI=1S/C16H26ClNO/c1-4-18(11-6-5-10-17)12-13-19-16-14(2)8-7-9-15(16)3/h7-9H,4-6,10-13H2,1-3H3
InChIKeyWYFDJLXLZYJHMQ-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine (CID 3039002) is 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine is CCN(CCCCCl)CCOc1c(C)cccc1C.
What is the InChIKey of 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine?
The InChIKey is WYFDJLXLZYJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-4-18(11-6-5-10-17)12-13-19-16-14(2)8-7-9-15(16)3/h7-9H,4-6,10-13H2,1-3H3.
What are the key properties of 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine?
4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylbutan-1-amine is sourced from PubChem (CID 3039002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).