2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C16H21NO2S — CID 3155261

IUPAC2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCOc1ccc(CCNCc2sccc2C)cc1OC
InChIInChI=1S/C16H21NO2S/c1-12-7-9-20-16(12)11-17-8-6-13-4-5-14(18-2)15(10-13)19-3/h4-5,7,9-10,17H,6,8,11H2,1-3H3
InChIKeyVNDVEQOLRGBBMM-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.41
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 3155261) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID3155261
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCOc1ccc(CCNCc2sccc2C)cc1OC
InChIInChI=1S/C16H21NO2S/c1-12-7-9-20-16(12)11-17-8-6-13-4-5-14(18-2)15(10-13)19-3/h4-5,7,9-10,17H,6,8,11H2,1-3H3
InChIKeyVNDVEQOLRGBBMM-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.41
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 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 3155261) is 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is COc1ccc(CCNCc2sccc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is VNDVEQOLRGBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12-7-9-20-16(12)11-17-8-6-13-4-5-14(18-2)15(10-13)19-3/h4-5,7,9-10,17H,6,8,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 291.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 3155261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).