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

C23H31NO3 — CID 10809124

IUPAC4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(C)cc3c2OCCC3)cc1
InChIInChI=1S/C23H31NO3/c1-18-16-20-7-5-14-27-23(20)22(17-18)26-15-13-24-12-4-3-6-19-8-10-21(25-2)11-9-19/h8-11,16-17,24H,3-7,12-15H2,1-2H3
InChIKeyYEXMXGRLJXAVKY-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.32
Rot. Bonds10

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

4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine (PubChem CID 10809124) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine
PubChem CID10809124
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine
SMILESCOc1ccc(CCCCNCCOc2cc(C)cc3c2OCCC3)cc1
InChIInChI=1S/C23H31NO3/c1-18-16-20-7-5-14-27-23(20)22(17-18)26-15-13-24-12-4-3-6-19-8-10-21(25-2)11-9-19/h8-11,16-17,24H,3-7,12-15H2,1-2H3
InChIKeyYEXMXGRLJXAVKY-UHFFFAOYSA-N
XLogP4.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.32
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 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine?
The IUPAC name of 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine (CID 10809124) is 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine is COc1ccc(CCCCNCCOc2cc(C)cc3c2OCCC3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine?
The InChIKey is YEXMXGRLJXAVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-18-16-20-7-5-14-27-23(20)22(17-18)26-15-13-24-12-4-3-6-19-8-10-21(25-2)11-9-19/h8-11,16-17,24H,3-7,12-15H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine?
4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine has a molecular weight of 369.51 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[2-[(6-methyl-3,4-dihydro-2H-chromen-8-yl)oxy]ethyl]butan-1-amine is sourced from PubChem (CID 10809124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).