N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline

C15H19NOS — CID 58709931

IUPACN-tert-butyl-4-methoxy-3-thiophen-3-ylaniline
SMILESCOc1ccc(NC(C)(C)C)cc1-c1ccsc1
InChIInChI=1S/C15H19NOS/c1-15(2,3)16-12-5-6-14(17-4)13(9-12)11-7-8-18-10-11/h5-10,16H,1-4H3
InChIKeyXMLRLHWEHALINR-UHFFFAOYSA-N
MW261.39 g/mol
LogP4.63
Rot. Bonds3

About N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline

N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline (PubChem CID 58709931) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline.

Molecular Properties

Compound NameN-tert-butyl-4-methoxy-3-thiophen-3-ylaniline
PubChem CID58709931
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameN-tert-butyl-4-methoxy-3-thiophen-3-ylaniline
SMILESCOc1ccc(NC(C)(C)C)cc1-c1ccsc1
InChIInChI=1S/C15H19NOS/c1-15(2,3)16-12-5-6-14(17-4)13(9-12)11-7-8-18-10-11/h5-10,16H,1-4H3
InChIKeyXMLRLHWEHALINR-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.63
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 N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline?
The IUPAC name of N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline (CID 58709931) is N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline.
What is the SMILES notation for N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline?
The canonical SMILES for N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline is COc1ccc(NC(C)(C)C)cc1-c1ccsc1.
What is the InChIKey of N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline?
The InChIKey is XMLRLHWEHALINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-15(2,3)16-12-5-6-14(17-4)13(9-12)11-7-8-18-10-11/h5-10,16H,1-4H3.
What are the key properties of N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline?
N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline has a molecular weight of 261.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methoxy-3-thiophen-3-ylaniline is sourced from PubChem (CID 58709931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).