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

C23H30FNO3 — CID 10762810

IUPACN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIInChI=1S/C23H30FNO3/c1-17-6-9-19-15-20(24)16-22(23(19)28-17)27-14-13-25-12-4-3-5-18-7-10-21(26-2)11-8-18/h7-8,10-11,15-17,25H,3-6,9,12-14H2,1-2H3
InChIKeyCCRODVWJKKAJHU-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.54
Rot. Bonds10

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

N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (PubChem CID 10762810) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
PubChem CID10762810
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC NameN-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIInChI=1S/C23H30FNO3/c1-17-6-9-19-15-20(24)16-22(23(19)28-17)27-14-13-25-12-4-3-5-18-7-10-21(26-2)11-8-18/h7-8,10-11,15-17,25H,3-6,9,12-14H2,1-2H3
InChIKeyCCRODVWJKKAJHU-UHFFFAOYSA-N
XLogP4.54
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.54
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]-4-(4-methoxyphenyl)butan-1-amine?
The IUPAC name of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (CID 10762810) is N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The canonical SMILES for N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is COc1ccc(CCCCNCCOc2cc(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]-4-(4-methoxyphenyl)butan-1-amine?
The InChIKey is CCRODVWJKKAJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-17-6-9-19-15-20(24)16-22(23(19)28-17)27-14-13-25-12-4-3-5-18-7-10-21(26-2)11-8-18/h7-8,10-11,15-17,25H,3-6,9,12-14H2,1-2H3.
What are the key properties of N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
N-[2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine has a molecular weight of 387.50 g/mol, XLogP of 4.54, 10 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]-4-(4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 10762810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).