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

C22H28FNO3 — CID 11740080

IUPACN-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3)cc1
InChIInChI=1S/C22H28FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h7-10,15-16,24H,2-6,11-14H2,1H3
InChIKeyZRVOLZXRGXGYEH-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.15
Rot. Bonds10

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

N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (PubChem CID 11740080) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
PubChem CID11740080
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC NameN-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3)cc1
InChIInChI=1S/C22H28FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h7-10,15-16,24H,2-6,11-14H2,1H3
InChIKeyZRVOLZXRGXGYEH-UHFFFAOYSA-N
XLogP4.15
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.15
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-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The IUPAC name of N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (CID 11740080) is N-[2-[(6-fluoro-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-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The canonical SMILES for N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3)cc1.
What is the InChIKey of N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The InChIKey is ZRVOLZXRGXGYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h7-10,15-16,24H,2-6,11-14H2,1H3.
What are the key properties of N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
N-[2-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine has a molecular weight of 373.47 g/mol, XLogP of 4.15, 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-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 11740080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).