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

C22H26FNO3 — CID 10737977

IUPACN-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCC=C3)cc1
InChIInChI=1S/C22H26FNO3/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/h4,6-10,15-16,24H,2-3,5,11-14H2,1H3
InChIKeyUKJKGQUJKWNSRT-UHFFFAOYSA-N
MW371.45 g/mol
LogP4.23
Rot. Bonds10

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

N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (PubChem CID 10737977) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
PubChem CID10737977
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC NameN-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCC=C3)cc1
InChIInChI=1S/C22H26FNO3/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/h4,6-10,15-16,24H,2-3,5,11-14H2,1H3
InChIKeyUKJKGQUJKWNSRT-UHFFFAOYSA-N
XLogP4.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.23
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-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The IUPAC name of N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine (CID 10737977) is N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The canonical SMILES for N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is COc1ccc(CCCCNCCOc2cc(F)cc3c2OCC=C3)cc1.
What is the InChIKey of N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
The InChIKey is UKJKGQUJKWNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/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/h4,6-10,15-16,24H,2-3,5,11-14H2,1H3.
What are the key properties of N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine?
N-[2-[(6-fluoro-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine has a molecular weight of 371.45 g/mol, XLogP of 4.23, 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-2H-chromen-8-yl)oxy]ethyl]-4-(4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 10737977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).