3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline

C20H22N2S — CID 155522310

IUPAC3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline
SMILESCc1cccc(NCc2cscc2CNc2cccc(C)c2)c1
InChIInChI=1S/C20H22N2S/c1-15-5-3-7-19(9-15)21-11-17-13-23-14-18(17)12-22-20-8-4-6-16(2)10-20/h3-10,13-14,21-22H,11-12H2,1-2H3
InChIKeyRRYHQCCLQWQFIS-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.59
Rot. Bonds6

About 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline

3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline (PubChem CID 155522310) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline
PubChem CID155522310
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline
SMILESCc1cccc(NCc2cscc2CNc2cccc(C)c2)c1
InChIInChI=1S/C20H22N2S/c1-15-5-3-7-19(9-15)21-11-17-13-23-14-18(17)12-22-20-8-4-6-16(2)10-20/h3-10,13-14,21-22H,11-12H2,1-2H3
InChIKeyRRYHQCCLQWQFIS-UHFFFAOYSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline?
The IUPAC name of 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline (CID 155522310) is 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline.
What is the SMILES notation for 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline?
The canonical SMILES for 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline is Cc1cccc(NCc2cscc2CNc2cccc(C)c2)c1.
What is the InChIKey of 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline?
The InChIKey is RRYHQCCLQWQFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-15-5-3-7-19(9-15)21-11-17-13-23-14-18(17)12-22-20-8-4-6-16(2)10-20/h3-10,13-14,21-22H,11-12H2,1-2H3.
What are the key properties of 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline?
3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline has a molecular weight of 322.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline is sourced from PubChem (CID 155522310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).