2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine

C₁₅H₂₂N₄O₂ — CID 159575611

About 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine

2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine (PubChem CID 159575611) has the molecular formula C₁₅H₂₂N₄O₂ and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine.

Molecular Properties

• Compound Name: 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine
• PubChem CID: 159575611
• Molecular Formula: C₁₅H₂₂N₄O₂
• Molecular Weight: 290.37 g/mol
• Exact Mass: 290.17
• IUPAC Name: 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine
• SMILES: COc1ccc(NCCO)cc1N.Nc1cccc(N)c1
• InChI: InChI=1S/C9H14N2O2.C6H8N2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;7-5-2-1-3-6(8)4-5/h2-3,6,11-12H,4-5,10H2,1H3;1-4H,7-8H2
• InChIKey: MIJDYRLRQWIXKB-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 119.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.37
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine?

The IUPAC name of 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine (CID 159575611) is 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine.

What is the SMILES notation for 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine?

The canonical SMILES for 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine is COc1ccc(NCCO)cc1N.Nc1cccc(N)c1.

What is the InChIKey of 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine?

The InChIKey is MIJDYRLRQWIXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C6H8N2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;7-5-2-1-3-6(8)4-5/h2-3,6,11-12H,4-5,10H2,1H3;1-4H,7-8H2.

What are the key properties of 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine?

2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine has a molecular weight of 290.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine is sourced from PubChem (CID 159575611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159575611 — identifiers, structure, computed properties (public domain)

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