2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline

C28H44N6O5 — CID 166552049

About 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline

2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline (PubChem CID 166552049) has the molecular formula C28H44N6O5 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline.

Molecular Properties

• Compound Name: 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline
• PubChem CID: 166552049
• Molecular Formula: C28H44N6O5
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.34
• IUPAC Name: 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline
• SMILES: CC.COCCN(CCO)c1ccc(N)cc1.COc1cc(N)c(C)cc1N.Cc1ccc(N)c([N+](=O)[O-])c1
• InChI: InChI=1S/C11H18N2O2.C8H12N2O.C7H8N2O2.C2H6/c1-15-9-7-13(6-8-14)11-4-2-10(12)3-5-11;1-5-3-7(10)8(11-2)4-6(5)9;1-5-2-3-6(8)7(4-5)9(10)11;1-2/h2-5,14H,6-9,12H2,1H3;3-4H,9-10H2,1-2H3;2-4H,8H2,1H3;1-2H3
• InChIKey: SQZJNDUMECVZTF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 189.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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'}, {'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 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline?

The IUPAC name of 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline (CID 166552049) is 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline.

What is the SMILES notation for 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline?

The canonical SMILES for 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline is CC.COCCN(CCO)c1ccc(N)cc1.COc1cc(N)c(C)cc1N.Cc1ccc(N)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline?

The InChIKey is SQZJNDUMECVZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C8H12N2O.C7H8N2O2.C2H6/c1-15-9-7-13(6-8-14)11-4-2-10(12)3-5-11;1-5-3-7(10)8(11-2)4-6(5)9;1-5-2-3-6(8)7(4-5)9(10)11;1-2/h2-5,14H,6-9,12H2,1H3;3-4H,9-10H2,1-2H3;2-4H,8H2,1H3;1-2H3.

What are the key properties of 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline?

2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline has a molecular weight of 544.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline is sourced from PubChem (CID 166552049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).