4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide

C16H17N3O4 — CID 86800547

IUPAC4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O4/c1-18(2)10-11-3-5-12(6-4-11)16(21)17-13-7-8-15(20)14(9-13)19(22)23/h3-9,20H,10H2,1-2H3,(H,17,21)
InChIKeyXRRSXXITIOFMAA-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.61
Rot. Bonds5

About 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide

4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide (PubChem CID 86800547) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide
PubChem CID86800547
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O4/c1-18(2)10-11-3-5-12(6-4-11)16(21)17-13-7-8-15(20)14(9-13)19(22)23/h3-9,20H,10H2,1-2H3,(H,17,21)
InChIKeyXRRSXXITIOFMAA-UHFFFAOYSA-N
XLogP2.61
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
N-[4-[(dimethylamino)methyl]phenyl]-4-iodobenzamide
CID 31416592
N-(3,4-dinitrophenyl)-4-hydroxybenzamide
CID 86673990
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941
4-(aminomethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43708452
4-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43708425
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739
4-[(dimethylamino)methyl]-N-thiophen-3-ylbenzamide
CID 142775988

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide (CID 86800547) is 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide is CN(C)Cc1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide?
The InChIKey is XRRSXXITIOFMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18(2)10-11-3-5-12(6-4-11)16(21)17-13-7-8-15(20)14(9-13)19(22)23/h3-9,20H,10H2,1-2H3,(H,17,21).
What are the key properties of 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide?
4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide has a molecular weight of 315.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide is sourced from PubChem (CID 86800547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).