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

C12H18ClN3O3 — CID 120828085

IUPAC3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
SMILESCNC(C)CNC(=O)c1cccc(C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-8-5-4-6-10(11(8)15(17)18)12(16)14-7-9(2)13-3;/h4-6,9,13H,7H2,1-3H3,(H,14,16);1H
InChIKeyCPPGGJYAKNWSEB-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.66
Rot. Bonds5

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

3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride (PubChem CID 120828085) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
PubChem CID120828085
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
SMILESCNC(C)CNC(=O)c1cccc(C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-8-5-4-6-10(11(8)15(17)18)12(16)14-7-9(2)13-3;/h4-6,9,13H,7H2,1-3H3,(H,14,16);1H
InChIKeyCPPGGJYAKNWSEB-UHFFFAOYSA-N
XLogP1.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.66
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

3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594
2-fluoro-3-methyl-N-[2-(methylamino)propyl]benzamide
CID 103512650
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride (CID 120828085) is 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride is CNC(C)CNC(=O)c1cccc(C)c1[N+](=O)[O-].Cl.
What is the InChIKey of 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is CPPGGJYAKNWSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-8-5-4-6-10(11(8)15(17)18)12(16)14-7-9(2)13-3;/h4-6,9,13H,7H2,1-3H3,(H,14,16);1H.
What are the key properties of 3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride?
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 1.66, 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]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120828085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).