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

C13H18ClN3O3 — CID 82781655

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
SMILESCN(C)CCCN(C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H18ClN3O3/c1-15(2)7-4-8-16(3)13(18)10-5-6-12(17(19)20)11(14)9-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJGRMQNDQUVBTDS-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.27
Rot. Bonds6

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

3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide (PubChem CID 82781655) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
PubChem CID82781655
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
SMILESCN(C)CCCN(C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H18ClN3O3/c1-15(2)7-4-8-16(3)13(18)10-5-6-12(17(19)20)11(14)9-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJGRMQNDQUVBTDS-UHFFFAOYSA-N
XLogP2.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.27
H-Bond Donors ≤ 50
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-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
CID 86796190
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide (CID 82781655) is 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide is CN(C)CCCN(C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide?
The InChIKey is JGRMQNDQUVBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-15(2)7-4-8-16(3)13(18)10-5-6-12(17(19)20)11(14)9-10/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide?
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide has a molecular weight of 299.76 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82781655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).