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

C12H16ClN3O3 — CID 81479371

IUPAC4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
SMILESCNCC(C)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-8(6-14-2)7-15-12(17)10-4-3-9(13)5-11(10)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyGAEDKKONNISCPU-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.83
Rot. Bonds6

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

4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide (PubChem CID 81479371) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
PubChem CID81479371
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
SMILESCNCC(C)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-8(6-14-2)7-15-12(17)10-4-3-9(13)5-11(10)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyGAEDKKONNISCPU-UHFFFAOYSA-N
XLogP1.83
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.83
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

4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
CID 43074952
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide (CID 81479371) is 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide is CNCC(C)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide?
The InChIKey is GAEDKKONNISCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-8(6-14-2)7-15-12(17)10-4-3-9(13)5-11(10)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide?
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide has a molecular weight of 285.73 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide is sourced from PubChem (CID 81479371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).