5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide

C17H18ClN3O3 — CID 9069339

IUPAC5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCN(C)Cc1ccccc1CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3/c1-20(2)11-13-6-4-3-5-12(13)10-19-17(22)15-9-14(18)7-8-16(15)21(23)24/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyYJTNNFJJKYNIAB-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.24
Rot. Bonds6

About 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide

5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 9069339) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID9069339
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCN(C)Cc1ccccc1CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3/c1-20(2)11-13-6-4-3-5-12(13)10-19-17(22)15-9-14(18)7-8-16(15)21(23)24/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyYJTNNFJJKYNIAB-UHFFFAOYSA-N
XLogP3.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide
CID 24661051
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 41439050
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
CID 52719201
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-fluoro-N-[(2-hydroxyphenyl)methyl]-2-nitrobenzamide
CID 115735454
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 121122589

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide (CID 9069339) is 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide is CN(C)Cc1ccccc1CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is YJTNNFJJKYNIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-20(2)11-13-6-4-3-5-12(13)10-19-17(22)15-9-14(18)7-8-16(15)21(23)24/h3-9H,10-11H2,1-2H3,(H,19,22).
What are the key properties of 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide?
5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 347.80 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 9069339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).