4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol

C17H19N3O3 — CID 135581129

IUPAC4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
SMILESCCN(CC)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O3/c1-3-19(4-2)15-8-6-14(7-9-15)18-12-13-5-10-17(21)16(11-13)20(22)23/h5-12,21H,3-4H2,1-2H3/b18-12+
InChIKeyIHKOAZAGTQAGFO-LDADJPATSA-N
MW313.36 g/mol
LogP3.90
Rot. Bonds6

About 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol

4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol (PubChem CID 135581129) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
PubChem CID135581129
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
SMILESCCN(CC)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O3/c1-3-19(4-2)15-8-6-14(7-9-15)18-12-13-5-10-17(21)16(11-13)20(22)23/h5-12,21H,3-4H2,1-2H3/b18-12+
InChIKeyIHKOAZAGTQAGFO-LDADJPATSA-N
XLogP3.90
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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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Related Compounds

4-[(3,4-dimethylphenyl)iminomethyl]-2-nitrophenol
CID 137171984
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
CID 137080578
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
4-[(3-methoxyphenyl)iminomethyl]-2-nitrophenol
CID 137080897
2-nitro-4-(quinolin-6-yliminomethyl)phenol
CID 137050517
4-[(2-ethoxyphenyl)iminomethyl]-2-nitrophenol
CID 137050265
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
CID 135774266
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol?
The IUPAC name of 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol (CID 135581129) is 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol is CCN(CC)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol?
The InChIKey is IHKOAZAGTQAGFO-LDADJPATSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-19(4-2)15-8-6-14(7-9-15)18-12-13-5-10-17(21)16(11-13)20(22)23/h5-12,21H,3-4H2,1-2H3/b18-12+.
What are the key properties of 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol?
4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol has a molecular weight of 313.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol is sourced from PubChem (CID 135581129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).