3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline

C20H22N2OS — CID 18347070

IUPAC3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline
SMILESCOc1ccc(C(NC(C)c2cccs2)c2cccc(N)c2)cc1
InChIInChI=1S/C20H22N2OS/c1-14(19-7-4-12-24-19)22-20(16-5-3-6-17(21)13-16)15-8-10-18(23-2)11-9-15/h3-14,20,22H,21H2,1-2H3
InChIKeyJFFTYHNFKRMJPW-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.78
Rot. Bonds6

About 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline

3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline (PubChem CID 18347070) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline
PubChem CID18347070
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline
SMILESCOc1ccc(C(NC(C)c2cccs2)c2cccc(N)c2)cc1
InChIInChI=1S/C20H22N2OS/c1-14(19-7-4-12-24-19)22-20(16-5-3-6-17(21)13-16)15-8-10-18(23-2)11-9-15/h3-14,20,22H,21H2,1-2H3
InChIKeyJFFTYHNFKRMJPW-UHFFFAOYSA-N
XLogP4.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline?
The IUPAC name of 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline (CID 18347070) is 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline.
What is the SMILES notation for 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline?
The canonical SMILES for 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline is COc1ccc(C(NC(C)c2cccs2)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline?
The InChIKey is JFFTYHNFKRMJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-14(19-7-4-12-24-19)22-20(16-5-3-6-17(21)13-16)15-8-10-18(23-2)11-9-15/h3-14,20,22H,21H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline?
3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline has a molecular weight of 338.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)-(1-thiophen-2-ylethylamino)methyl]aniline is sourced from PubChem (CID 18347070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).