N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide

C19H23N3O3 — CID 41439050

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)14-16-10-6-5-9-15(16)13-20-19(23)17-11-7-8-12-18(17)22(24)25/h5-12H,3-4,13-14H2,1-2H3,(H,20,23)
InChIKeySQTULGVTUMWBKK-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.37
Rot. Bonds8

About N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide

N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide (PubChem CID 41439050) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
PubChem CID41439050
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)14-16-10-6-5-9-15(16)13-20-19(23)17-11-7-8-12-18(17)22(24)25/h5-12H,3-4,13-14H2,1-2H3,(H,20,23)
InChIKeySQTULGVTUMWBKK-UHFFFAOYSA-N
XLogP3.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.37
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

N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
CID 52719201
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide
CID 31311834
5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
CID 9069339
2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9074011

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide (CID 41439050) is N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide is CCN(CC)Cc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is SQTULGVTUMWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-21(4-2)14-16-10-6-5-9-15(16)13-20-19(23)17-11-7-8-12-18(17)22(24)25/h5-12H,3-4,13-14H2,1-2H3,(H,20,23).
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 341.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 41439050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).