1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine

C₁₆H₂₀N₂O — CID 106259841

About 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine

1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine (PubChem CID 106259841) has the molecular formula C₁₆H₂₀N₂O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
• PubChem CID: 106259841
• Molecular Formula: C₁₆H₂₀N₂O
• Molecular Weight: 256.35 g/mol
• Exact Mass: 256.16
• IUPAC Name: 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
• SMILES: COc1ccccc1CCNc1ccc(C)cc1N
• InChI: InChI=1S/C16H20N2O/c1-12-7-8-15(14(17)11-12)18-10-9-13-5-3-4-6-16(13)19-2/h3-8,11,18H,9-10,17H2,1-2H3
• InChIKey: DSQYZBGBJZFZAC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 47.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.35
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?

The IUPAC name of 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine (CID 106259841) is 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine.

What is the SMILES notation for 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?

The canonical SMILES for 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine is COc1ccccc1CCNc1ccc(C)cc1N.

What is the InChIKey of 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?

The InChIKey is DSQYZBGBJZFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-7-8-15(14(17)11-12)18-10-9-13-5-3-4-6-16(13)19-2/h3-8,11,18H,9-10,17H2,1-2H3.

What are the key properties of 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?

1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine has a molecular weight of 256.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 106259841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106259841 — identifiers, structure, computed properties (public domain)

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