1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine

C17H21NO2S — CID 79214023

IUPAC1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(OCCSc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-18-13-14-8-9-16(19-2)17(12-14)20-10-11-21-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyDMBUGQZUKIVAIC-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.59
Rot. Bonds8

About 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine

1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine (PubChem CID 79214023) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine
PubChem CID79214023
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(OCCSc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-18-13-14-8-9-16(19-2)17(12-14)20-10-11-21-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyDMBUGQZUKIVAIC-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.59
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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Related Compounds

1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-N-methylmethanamine
CID 83152802
1-[4-methoxy-3-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylmethanamine
CID 103408997
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
1-[3-[(2-methoxyphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66347822

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine (CID 79214023) is 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine is CNCc1ccc(OC)c(OCCSc2ccccc2)c1.
What is the InChIKey of 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine?
The InChIKey is DMBUGQZUKIVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-18-13-14-8-9-16(19-2)17(12-14)20-10-11-21-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine?
1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine has a molecular weight of 303.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 79214023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).