1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine

C18H23NO2S — CID 3075833

IUPAC1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO2S/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4/h5-10,12-13,19H,11H2,1-4H3
InChIKeyLPUQKAJQMWABRE-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.01
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine

1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine (PubChem CID 3075833) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
PubChem CID3075833
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO2S/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4/h5-10,12-13,19H,11H2,1-4H3
InChIKeyLPUQKAJQMWABRE-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine (CID 3075833) is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine is CNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine?
The InChIKey is LPUQKAJQMWABRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4/h5-10,12-13,19H,11H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine?
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine has a molecular weight of 317.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine is sourced from PubChem (CID 3075833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).