N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine

C25H34FNO3 — CID 10549786

IUPACN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine
SMILESCOc1ccc(CCCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIInChI=1S/C25H34FNO3/c1-19-8-11-21-17-22(26)18-24(25(21)30-19)29-16-15-27-14-6-4-3-5-7-20-9-12-23(28-2)13-10-20/h9-10,12-13,17-19,27H,3-8,11,14-16H2,1-2H3
InChIKeyQEJMOIFWEGEFLQ-UHFFFAOYSA-N
MW415.55 g/mol
LogP5.32
Rot. Bonds12

About N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine

N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine (PubChem CID 10549786) has the molecular formula C25H34FNO3 and a molecular weight of 415.55 g/mol. Its IUPAC name is N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine.

Molecular Properties

Compound NameN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine
PubChem CID10549786
Molecular FormulaC25H34FNO3
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC NameN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine
SMILESCOc1ccc(CCCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIInChI=1S/C25H34FNO3/c1-19-8-11-21-17-22(26)18-24(25(21)30-19)29-16-15-27-14-6-4-3-5-7-20-9-12-23(28-2)13-10-20/h9-10,12-13,17-19,27H,3-8,11,14-16H2,1-2H3
InChIKeyQEJMOIFWEGEFLQ-UHFFFAOYSA-N
XLogP5.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.32
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]-6-(4-methoxyphenyl)hexan-1-amine?
The IUPAC name of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine (CID 10549786) is N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine.
What is the SMILES notation for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine?
The canonical SMILES for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine is COc1ccc(CCCCCCNCCOc2cc(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]-6-(4-methoxyphenyl)hexan-1-amine?
The InChIKey is QEJMOIFWEGEFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO3/c1-19-8-11-21-17-22(26)18-24(25(21)30-19)29-16-15-27-14-6-4-3-5-7-20-9-12-23(28-2)13-10-20/h9-10,12-13,17-19,27H,3-8,11,14-16H2,1-2H3.
What are the key properties of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine?
N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-6-(4-methoxyphenyl)hexan-1-amine has a molecular weight of 415.55 g/mol, XLogP of 5.32, 12 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]-6-(4-methoxyphenyl)hexan-1-amine is sourced from PubChem (CID 10549786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).