N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide

C11H14ClN3O3 — CID 81482902

IUPACN-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
SMILESCN(CCCN)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O3/c1-14(4-2-3-13)11(16)8-5-9(12)7-10(6-8)15(17)18/h5-7H,2-4,13H2,1H3
InChIKeyXUBJJJZIMALEBB-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.67
Rot. Bonds5

About N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide

N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide (PubChem CID 81482902) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
PubChem CID81482902
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC NameN-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
SMILESCN(CCCN)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O3/c1-14(4-2-3-13)11(16)8-5-9(12)7-10(6-8)15(17)18/h5-7H,2-4,13H2,1H3
InChIKeyXUBJJJZIMALEBB-UHFFFAOYSA-N
XLogP1.67
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.67
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

methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
CID 65373486
3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
CID 107206206
2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
CID 107201050
N-(3-bromopropyl)-3,5-dichloro-N-methylbenzamide
CID 106441473
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
CID 78994399
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide?
The IUPAC name of N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide (CID 81482902) is N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide is CN(CCCN)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide?
The InChIKey is XUBJJJZIMALEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-14(4-2-3-13)11(16)8-5-9(12)7-10(6-8)15(17)18/h5-7H,2-4,13H2,1H3.
What are the key properties of N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide?
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide has a molecular weight of 271.70 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 81482902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).