4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline

C20H22N2S — CID 155540663

IUPAC4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCc1ccc(NCc2ccc(CNc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H22N2S/c1-15-3-7-17(8-4-15)21-13-19-11-12-20(23-19)14-22-18-9-5-16(2)6-10-18/h3-12,21-22H,13-14H2,1-2H3
InChIKeyNVEWGYFNWOVCBL-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.59
Rot. Bonds6

About 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline

4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155540663) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155540663
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCc1ccc(NCc2ccc(CNc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H22N2S/c1-15-3-7-17(8-4-15)21-13-19-11-12-20(23-19)14-22-18-9-5-16(2)6-10-18/h3-12,21-22H,13-14H2,1-2H3
InChIKeyNVEWGYFNWOVCBL-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 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155540663) is 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline is Cc1ccc(NCc2ccc(CNc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is NVEWGYFNWOVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-15-3-7-17(8-4-15)21-13-19-11-12-20(23-19)14-22-18-9-5-16(2)6-10-18/h3-12,21-22H,13-14H2,1-2H3.
What are the key properties of 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline?
4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-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 4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155540663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).