N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine

C21H26FNO3 — CID 10760924

IUPACN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIInChI=1S/C21H26FNO3/c1-15-3-6-17-13-18(22)14-20(21(17)26-15)25-12-11-23-10-9-16-4-7-19(24-2)8-5-16/h4-5,7-8,13-15,23H,3,6,9-12H2,1-2H3
InChIKeyGUSXECGCYPXWGE-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.76
Rot. Bonds8

About N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine

N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 10760924) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID10760924
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC NameN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIInChI=1S/C21H26FNO3/c1-15-3-6-17-13-18(22)14-20(21(17)26-15)25-12-11-23-10-9-16-4-7-19(24-2)8-5-16/h4-5,7-8,13-15,23H,3,6,9-12H2,1-2H3
InChIKeyGUSXECGCYPXWGE-UHFFFAOYSA-N
XLogP3.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine (CID 10760924) is N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCCOc2cc(F)cc3c2OC(C)CC3)cc1.
What is the InChIKey of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is GUSXECGCYPXWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-15-3-6-17-13-18(22)14-20(21(17)26-15)25-12-11-23-10-9-16-4-7-19(24-2)8-5-16/h4-5,7-8,13-15,23H,3,6,9-12H2,1-2H3.
What are the key properties of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine?
N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 359.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 10760924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).