3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane

C17H25NO2S — CID 142222422

IUPAC3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane
SMILESCC.COc1cc(NCc2ccc(C)s2)cc(C)c1OC
InChIInChI=1S/C15H19NO2S.C2H6/c1-10-7-12(8-14(17-3)15(10)18-4)16-9-13-6-5-11(2)19-13;1-2/h5-8,16H,9H2,1-4H3;1-2H3
InChIKeyPIQFLXVDQJSHLC-UHFFFAOYSA-N
MW307.46 g/mol
LogP5.02
Rot. Bonds5

About 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane

3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane (PubChem CID 142222422) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane.

Molecular Properties

Compound Name3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane
PubChem CID142222422
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane
SMILESCC.COc1cc(NCc2ccc(C)s2)cc(C)c1OC
InChIInChI=1S/C15H19NO2S.C2H6/c1-10-7-12(8-14(17-3)15(10)18-4)16-9-13-6-5-11(2)19-13;1-2/h5-8,16H,9H2,1-4H3;1-2H3
InChIKeyPIQFLXVDQJSHLC-UHFFFAOYSA-N
XLogP5.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane?
The IUPAC name of 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane (CID 142222422) is 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane.
What is the SMILES notation for 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane?
The canonical SMILES for 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane is CC.COc1cc(NCc2ccc(C)s2)cc(C)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane?
The InChIKey is PIQFLXVDQJSHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S.C2H6/c1-10-7-12(8-14(17-3)15(10)18-4)16-9-13-6-5-11(2)19-13;1-2/h5-8,16H,9H2,1-4H3;1-2H3.
What are the key properties of 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane?
3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane has a molecular weight of 307.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane is sourced from PubChem (CID 142222422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).