4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

C₁₃H₁₆N₂S — CID 117041305

About 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (PubChem CID 117041305) has the molecular formula C₁₃H₁₆N₂S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
• PubChem CID: 117041305
• Molecular Formula: C₁₃H₁₆N₂S
• Molecular Weight: 232.35 g/mol
• Exact Mass: 232.10
• IUPAC Name: 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
• SMILES: Cc1ccsc1CN(C)c1ccc(N)cc1
• InChI: InChI=1S/C13H16N2S/c1-10-7-8-16-13(10)9-15(2)12-5-3-11(14)4-6-12/h3-8H,9,14H2,1-2H3
• InChIKey: IGSJUGBMZPOMOR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.35
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?

The IUPAC name of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (CID 117041305) is 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is Cc1ccsc1CN(C)c1ccc(N)cc1.

What is the InChIKey of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?

The InChIKey is IGSJUGBMZPOMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-7-8-16-13(10)9-15(2)12-5-3-11(14)4-6-12/h3-8H,9,14H2,1-2H3.

What are the key properties of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?

4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 232.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 117041305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117041305 — identifiers, structure, computed properties (public domain)

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