N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine

C23H31NO2S — CID 3073948

IUPACN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
SMILESCOC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2
InChIInChI=1S/C23H31NO2S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3
InChIKeyFQDSIYICNDPHHM-UHFFFAOYSA-N
MW385.57 g/mol
LogP4.73
Rot. Bonds11

About N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine

N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine (PubChem CID 3073948) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
PubChem CID3073948
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC NameN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
SMILESCOC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2
InChIInChI=1S/C23H31NO2S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3
InChIKeyFQDSIYICNDPHHM-UHFFFAOYSA-N
XLogP4.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.73
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-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine (CID 3073948) is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine is COC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2.
What is the InChIKey of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The InChIKey is FQDSIYICNDPHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3.
What are the key properties of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine has a molecular weight of 385.57 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 3073948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).