2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide

C23H33F2INO- — CID 162261648

IUPAC2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide
SMILESC.Cc1cc(C)c(C(CN(C)C)OCCCc2c(F)cccc2F)c(C)c1.[I-]
InChIInChI=1S/C22H29F2NO.CH4.HI/c1-15-12-16(2)22(17(3)13-15)21(14-25(4)5)26-11-7-8-18-19(23)9-6-10-20(18)24;;/h6,9-10,12-13,21H,7-8,11,14H2,1-5H3;1H4;1H/p-1
InChIKeyQRXBOQBPYVBKTP-UHFFFAOYSA-M
MW504.42 g/mol
LogP2.78
Rot. Bonds8

About 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide

2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide (PubChem CID 162261648) has the molecular formula C23H33F2INO- and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide.

Molecular Properties

Compound Name2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide
PubChem CID162261648
Molecular FormulaC23H33F2INO-
Molecular Weight504.42 g/mol
Exact Mass504.16
IUPAC Name2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide
SMILESC.Cc1cc(C)c(C(CN(C)C)OCCCc2c(F)cccc2F)c(C)c1.[I-]
InChIInChI=1S/C22H29F2NO.CH4.HI/c1-15-12-16(2)22(17(3)13-15)21(14-25(4)5)26-11-7-8-18-19(23)9-6-10-20(18)24;;/h6,9-10,12-13,21H,7-8,11,14H2,1-5H3;1H4;1H/p-1
InChIKeyQRXBOQBPYVBKTP-UHFFFAOYSA-M
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide?
The IUPAC name of 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide (CID 162261648) is 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide.
What is the SMILES notation for 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide?
The canonical SMILES for 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide is C.Cc1cc(C)c(C(CN(C)C)OCCCc2c(F)cccc2F)c(C)c1.[I-].
What is the InChIKey of 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide?
The InChIKey is QRXBOQBPYVBKTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29F2NO.CH4.HI/c1-15-12-16(2)22(17(3)13-15)21(14-25(4)5)26-11-7-8-18-19(23)9-6-10-20(18)24;;/h6,9-10,12-13,21H,7-8,11,14H2,1-5H3;1H4;1H/p-1.
What are the key properties of 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide?
2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide has a molecular weight of 504.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-difluorophenyl)propoxy]-N,N-dimethyl-2-(2,4,6-trimethylphenyl)ethanamine;methane;iodide is sourced from PubChem (CID 162261648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).