5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol

C19H24N4O3 — CID 135710907

IUPAC5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C19H24N4O3/c1-3-22(4-2)18-8-5-15(19(24)13-18)14-20-11-12-21-16-6-9-17(10-7-16)23(25)26/h5-10,13-14,21,24H,3-4,11-12H2,1-2H3/b20-14+
InChIKeyJKTKZZRFHDIIKS-XSFVSMFZSA-N
MW356.43 g/mol
LogP3.68
Rot. Bonds9

About 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol

5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol (PubChem CID 135710907) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
PubChem CID135710907
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C19H24N4O3/c1-3-22(4-2)18-8-5-15(19(24)13-18)14-20-11-12-21-16-6-9-17(10-7-16)23(25)26/h5-10,13-14,21,24H,3-4,11-12H2,1-2H3/b20-14+
InChIKeyJKTKZZRFHDIIKS-XSFVSMFZSA-N
XLogP3.68
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol (CID 135710907) is 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol is CCN(CC)c1ccc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
The InChIKey is JKTKZZRFHDIIKS-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-22(4-2)18-8-5-15(19(24)13-18)14-20-11-12-21-16-6-9-17(10-7-16)23(25)26/h5-10,13-14,21,24H,3-4,11-12H2,1-2H3/b20-14+.
What are the key properties of 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol has a molecular weight of 356.43 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol is sourced from PubChem (CID 135710907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).