N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide

C13H17ClN2O3 — CID 113492952

IUPACN-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(Cl)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-8(2)11(14)7-15-13(17)10-6-4-5-9(3)12(10)16(18)19/h4-6,8,11H,7H2,1-3H3,(H,15,17)
InChIKeyGBCJXSBVGPWLEO-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.90
Rot. Bonds5

About N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide

N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide (PubChem CID 113492952) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
PubChem CID113492952
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(Cl)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-8(2)11(14)7-15-13(17)10-6-4-5-9(3)12(10)16(18)19/h4-6,8,11H,7H2,1-3H3,(H,15,17)
InChIKeyGBCJXSBVGPWLEO-UHFFFAOYSA-N
XLogP2.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

Analyze N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064781
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
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 N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide (CID 113492952) is N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCC(Cl)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide?
The InChIKey is GBCJXSBVGPWLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)11(14)7-15-13(17)10-6-4-5-9(3)12(10)16(18)19/h4-6,8,11H,7H2,1-3H3,(H,15,17).
What are the key properties of N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide?
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 113492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).