3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide

C12H17N3O3 — CID 120832355

IUPAC3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
SMILESCNC(C)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H17N3O3/c1-8-6-10(4-5-11(8)15(17)18)12(16)14-7-9(2)13-3/h4-6,9,13H,7H2,1-3H3,(H,14,16)
InChIKeyPWWGBFGEWMMVGJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.24
Rot. Bonds5

About 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide

3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide (PubChem CID 120832355) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
PubChem CID120832355
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
SMILESCNC(C)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H17N3O3/c1-8-6-10(4-5-11(8)15(17)18)12(16)14-7-9(2)13-3/h4-6,9,13H,7H2,1-3H3,(H,14,16)
InChIKeyPWWGBFGEWMMVGJ-UHFFFAOYSA-N
XLogP1.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
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-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide (CID 120832355) is 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide is CNC(C)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide?
The InChIKey is PWWGBFGEWMMVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-10(4-5-11(8)15(17)18)12(16)14-7-9(2)13-3/h4-6,9,13H,7H2,1-3H3,(H,14,16).
What are the key properties of 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide?
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide is sourced from PubChem (CID 120832355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).