2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol

C17H20N4O4 — CID 4585870

IUPAC2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
SMILESCc1cc(N(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+
InChIKeyADCWDMYESTYBBN-VHEBQXMUSA-N
MW344.37 g/mol
LogP3.11
Rot. Bonds8

About 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol

2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol (PubChem CID 4585870) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
PubChem CID4585870
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
SMILESCc1cc(N(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+
InChIKeyADCWDMYESTYBBN-VHEBQXMUSA-N
XLogP3.11
TPSA111.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol (CID 4585870) is 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol is Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
The InChIKey is ADCWDMYESTYBBN-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+.
What are the key properties of 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol has a molecular weight of 344.37 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol is sourced from PubChem (CID 4585870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).