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

C23H31NO3S — CID 57066918

IUPACN-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
SMILESCOC(CNCCCCc1ccccc1)COSc1cccc2c1OCCC2
InChIInChI=1S/C23H31NO3S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-27-28-22-14-7-12-20-13-8-16-26-23(20)22/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3
InChIKeyQESZCACTZGBEHM-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.66
Rot. Bonds12

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

N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine (PubChem CID 57066918) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
PubChem CID57066918
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC NameN-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
SMILESCOC(CNCCCCc1ccccc1)COSc1cccc2c1OCCC2
InChIInChI=1S/C23H31NO3S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-27-28-22-14-7-12-20-13-8-16-26-23(20)22/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3
InChIKeyQESZCACTZGBEHM-UHFFFAOYSA-N
XLogP4.66
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-chromen-8-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114746898
3-methoxy-2-methyl-N-(4-phenylbutyl)propan-1-amine
CID 114333309
1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine
CID 57233985
2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
2,3,3-trimethyl-N-(4-phenylbutyl)butan-1-amine
CID 114333508
2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747
4-(3,4-dihydro-2H-chromen-8-yl)-N-propylbutan-2-amine
CID 114746902
3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
CID 106242639
1-methoxy-4-(4-phenylbutylamino)butan-2-ol
CID 106246401
6-(3,4-dihydro-2H-chromen-6-yl)-N-ethylhexan-1-amine
CID 65306061
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine (CID 57066918) is N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine is COC(CNCCCCc1ccccc1)COSc1cccc2c1OCCC2.
What is the InChIKey of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The InChIKey is QESZCACTZGBEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-27-28-22-14-7-12-20-13-8-16-26-23(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-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine has a molecular weight of 401.57 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 57066918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).