N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide

C12H15Cl2N3O3 — CID 107191983

IUPACN-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
SMILESCC(C)C(N)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2N3O3/c1-6(2)10(15)5-16-12(18)8-3-7(17(19)20)4-9(13)11(8)14/h3-4,6,10H,5,15H2,1-2H3,(H,16,18)
InChIKeySENUGDXOFHTFJE-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.61
Rot. Bonds5

About N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide

N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide (PubChem CID 107191983) has the molecular formula C12H15Cl2N3O3 and a molecular weight of 320.18 g/mol. Its IUPAC name is N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
PubChem CID107191983
Molecular FormulaC12H15Cl2N3O3
Molecular Weight320.18 g/mol
Exact Mass319.05
IUPAC NameN-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
SMILESCC(C)C(N)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2N3O3/c1-6(2)10(15)5-16-12(18)8-3-7(17(19)20)4-9(13)11(8)14/h3-4,6,10H,5,15H2,1-2H3,(H,16,18)
InChIKeySENUGDXOFHTFJE-UHFFFAOYSA-N
XLogP2.61
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.61
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

2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide?
The IUPAC name of N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide (CID 107191983) is N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide is CC(C)C(N)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide?
The InChIKey is SENUGDXOFHTFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O3/c1-6(2)10(15)5-16-12(18)8-3-7(17(19)20)4-9(13)11(8)14/h3-4,6,10H,5,15H2,1-2H3,(H,16,18).
What are the key properties of N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide?
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide has a molecular weight of 320.18 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide is sourced from PubChem (CID 107191983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).