4-methoxy-N-(thiophen-3-ylmethyl)aniline

C12H13NOS — CID 3148504

IUPAC4-methoxy-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1ccc(NCc2ccsc2)cc1
InChIInChI=1S/C12H13NOS/c1-14-12-4-2-11(3-5-12)13-8-10-6-7-15-9-10/h2-7,9,13H,8H2,1H3
InChIKeyKUNWDBLJIYSMDG-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.37
Rot. Bonds4

About 4-methoxy-N-(thiophen-3-ylmethyl)aniline

4-methoxy-N-(thiophen-3-ylmethyl)aniline (PubChem CID 3148504) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-methoxy-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-N-(thiophen-3-ylmethyl)aniline
PubChem CID3148504
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-methoxy-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1ccc(NCc2ccsc2)cc1
InChIInChI=1S/C12H13NOS/c1-14-12-4-2-11(3-5-12)13-8-10-6-7-15-9-10/h2-7,9,13H,8H2,1H3
InChIKeyKUNWDBLJIYSMDG-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-methoxy-N-(thiophen-3-ylmethyl)aniline (CID 3148504) is 4-methoxy-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-methoxy-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-methoxy-N-(thiophen-3-ylmethyl)aniline is COc1ccc(NCc2ccsc2)cc1.
What is the InChIKey of 4-methoxy-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is KUNWDBLJIYSMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-14-12-4-2-11(3-5-12)13-8-10-6-7-15-9-10/h2-7,9,13H,8H2,1H3.
What are the key properties of 4-methoxy-N-(thiophen-3-ylmethyl)aniline?
4-methoxy-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 219.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 3148504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).