N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride

C13H19Cl2N3O3 — CID 119640742

IUPACN-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c1-3-13(15,4-2)8-16-12(18)10-6-5-9(17(19)20)7-11(10)14;/h5-7H,3-4,8,15H2,1-2H3,(H,16,18);1H
InChIKeyBFPGBPVFYFBVKM-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.92
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride

N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride (PubChem CID 119640742) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
PubChem CID119640742
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC NameN-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c1-3-13(15,4-2)8-16-12(18)10-6-5-9(17(19)20)7-11(10)14;/h5-7H,3-4,8,15H2,1-2H3,(H,16,18);1H
InChIKeyBFPGBPVFYFBVKM-UHFFFAOYSA-N
XLogP2.92
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.92
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

N-(2-amino-2-ethylbutyl)-2-(2-chloro-4-nitrophenyl)acetamide;hydrochloride
CID 119641734
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide;hydrochloride
CID 119642438
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide
CID 81484734
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride (CID 119640742) is N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride is CCC(N)(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride?
The InChIKey is BFPGBPVFYFBVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3.ClH/c1-3-13(15,4-2)8-16-12(18)10-6-5-9(17(19)20)7-11(10)14;/h5-7H,3-4,8,15H2,1-2H3,(H,16,18);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride has a molecular weight of 336.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119640742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).