4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol

C22H21N3O3 — CID 3587878

IUPAC4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
SMILESCN(C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H21N3O3/c1-24(2)20-10-8-19(9-11-20)23-15-18-13-17(12-16-6-4-3-5-7-16)14-21(22(18)26)25(27)28/h3-11,13-15,26H,12H2,1-2H3/b23-15+
InChIKeyBUBWEFNVPUZQNK-HZHRSRAPSA-N
MW375.43 g/mol
LogP4.71
Rot. Bonds6

About 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol

4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol (PubChem CID 3587878) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
PubChem CID3587878
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
SMILESCN(C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H21N3O3/c1-24(2)20-10-8-19(9-11-20)23-15-18-13-17(12-16-6-4-3-5-7-16)14-21(22(18)26)25(27)28/h3-11,13-15,26H,12H2,1-2H3/b23-15+
InChIKeyBUBWEFNVPUZQNK-HZHRSRAPSA-N
XLogP4.71
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.71
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

1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
CID 4086313
4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
CID 3923756
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
2-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 173211941
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol
CID 3961983
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
5-[4-(dimethylamino)phenyl]-2-hydroxy-3-nitrobenzaldehyde
CID 162352486
4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 171132218
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
CID 135774266

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol (CID 3587878) is 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol is CN(C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is BUBWEFNVPUZQNK-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)20-10-8-19(9-11-20)23-15-18-13-17(12-16-6-4-3-5-7-16)14-21(22(18)26)25(27)28/h3-11,13-15,26H,12H2,1-2H3/b23-15+.
What are the key properties of 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol?
4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 375.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 3587878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).