2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol

C23H18N2O3 — CID 4598478

IUPAC2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H18N2O3/c26-23-13-12-22(25(27)28)15-19(23)16-24(20-8-2-1-3-9-20)21-11-10-17-6-4-5-7-18(17)14-21/h1-15,26H,16H2
InChIKeyMYPHJSRFISXNAQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.79
Rot. Bonds5

About 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol

2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol (PubChem CID 4598478) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
PubChem CID4598478
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H18N2O3/c26-23-13-12-22(25(27)28)15-19(23)16-24(20-8-2-1-3-9-20)21-11-10-17-6-4-5-7-18(17)14-21/h1-15,26H,16H2
InChIKeyMYPHJSRFISXNAQ-UHFFFAOYSA-N
XLogP5.79
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
1-(2-hydroxy-5-nitrophenyl)-N-phenylmethanesulfonamide
CID 57323610
2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
naphthalen-2-ol;nitrobenzene
CID 163774452
N-naphthalen-2-yl-N-phenylnitramide
CID 135221117
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-[methyl(naphthalen-2-yl)amino]-N-(4-nitrophenyl)acetamide
CID 8593287
2-amino-5-nitrophenol;naphthalen-2-ol
CID 23314581
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012

Frequently Asked Questions

What is the IUPAC name of 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol?
The IUPAC name of 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol (CID 4598478) is 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CN(c2ccccc2)c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol?
The InChIKey is MYPHJSRFISXNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-23-13-12-22(25(27)28)15-19(23)16-24(20-8-2-1-3-9-20)21-11-10-17-6-4-5-7-18(17)14-21/h1-15,26H,16H2.
What are the key properties of 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol?
2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol has a molecular weight of 370.41 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol is sourced from PubChem (CID 4598478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).