1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol

C₁₃H₂₁N₃O₄ — CID 80810177

About 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol

1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol (PubChem CID 80810177) has the molecular formula C₁₃H₂₁N₃O₄ and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
• PubChem CID: 80810177
• Molecular Formula: C₁₃H₂₁N₃O₄
• Molecular Weight: 283.33 g/mol
• Exact Mass: 283.15
• IUPAC Name: 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
• SMILES: CCNc1cccc(N(C)CC(O)COC)c1[N+](=O)[O-]
• InChI: InChI=1S/C13H21N3O4/c1-4-14-11-6-5-7-12(13(11)16(18)19)15(2)8-10(17)9-20-3/h5-7,10,14,17H,4,8-9H2,1-3H3
• InChIKey: IPMRYVQKJRRHCQ-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 87.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.33
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?

The IUPAC name of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol (CID 80810177) is 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol.

What is the SMILES notation for 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?

The canonical SMILES for 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol is CCNc1cccc(N(C)CC(O)COC)c1[N+](=O)[O-].

What is the InChIKey of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?

The InChIKey is IPMRYVQKJRRHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-14-11-6-5-7-12(13(11)16(18)19)15(2)8-10(17)9-20-3/h5-7,10,14,17H,4,8-9H2,1-3H3.

What are the key properties of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?

1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol has a molecular weight of 283.33 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol is sourced from PubChem (CID 80810177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 80810177 — identifiers, structure, computed properties (public domain)

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