N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide

C13H17ClN2O3 — CID 113469119

IUPACN-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
SMILESCCN(CCCCl)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17ClN2O3/c1-3-15(9-5-8-14)13(17)11-6-4-7-12(10(11)2)16(18)19/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyAWFCSNOBDJQTPS-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.99
Rot. Bonds6

About N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide

N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide (PubChem CID 113469119) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
PubChem CID113469119
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
SMILESCCN(CCCCl)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17ClN2O3/c1-3-15(9-5-8-14)13(17)11-6-4-7-12(10(11)2)16(18)19/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyAWFCSNOBDJQTPS-UHFFFAOYSA-N
XLogP2.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 111758398
N-ethyl-N-(3-hydroxypropyl)-2-(methylamino)-3-nitrobenzamide
CID 104773326
N-(3-chloropropyl)-N-ethyl-2,3-dimethoxybenzamide
CID 113469120
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
2-chloro-N-(2-ethoxyethyl)-N-ethyl-3-nitrobenzamide
CID 115931233
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
N-(2-methoxyethyl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 51090979

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide (CID 113469119) is N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide is CCN(CCCCl)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide?
The InChIKey is AWFCSNOBDJQTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-15(9-5-8-14)13(17)11-6-4-7-12(10(11)2)16(18)19/h4,6-7H,3,5,8-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide?
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 113469119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).