3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline

C16H21NO2S — CID 43760000

IUPAC3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
SMILESCOc1ccc(NC(c2cccs2)C(C)C)cc1OC
InChIInChI=1S/C16H21NO2S/c1-11(2)16(15-6-5-9-20-15)17-12-7-8-13(18-3)14(10-12)19-4/h5-11,16-17H,1-4H3
InChIKeyAEQWNGOBYRFZAW-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.57
Rot. Bonds6

About 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline

3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline (PubChem CID 43760000) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
PubChem CID43760000
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
SMILESCOc1ccc(NC(c2cccs2)C(C)C)cc1OC
InChIInChI=1S/C16H21NO2S/c1-11(2)16(15-6-5-9-20-15)17-12-7-8-13(18-3)14(10-12)19-4/h5-11,16-17H,1-4H3
InChIKeyAEQWNGOBYRFZAW-UHFFFAOYSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-methoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 107621215
2-methoxy-5-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43761105
3-chloro-4-methoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43191617
4-N-(2-methyl-1-thiophen-2-ylpropyl)-2-propoxybenzene-1,4-diamine
CID 63675669
4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
CID 107621004
4-bromo-3-fluoro-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 65437692
methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
CID 43774406
3,5-difluoro-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43765004
3,4,5-trifluoro-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 62810348
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]isoindole-1,3-dione
CID 43766284
N-(2-methyl-1-thiophen-2-ylpropyl)-1H-indol-5-amine
CID 43768653
4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43763766

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline (CID 43760000) is 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline is COc1ccc(NC(c2cccs2)C(C)C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline?
The InChIKey is AEQWNGOBYRFZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-11(2)16(15-6-5-9-20-15)17-12-7-8-13(18-3)14(10-12)19-4/h5-11,16-17H,1-4H3.
What are the key properties of 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline?
3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline has a molecular weight of 291.42 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 43760000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).