N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride

C13H20ClN3O3 — CID 119605451

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-9(2)13(3,8-14)15-12(17)10-4-6-11(7-5-10)16(18)19;/h4-7,9H,8,14H2,1-3H3,(H,15,17);1H
InChIKeyYWLCGVQTLXJHRA-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.12
Rot. Bonds5

About N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride

N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride (PubChem CID 119605451) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
PubChem CID119605451
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-9(2)13(3,8-14)15-12(17)10-4-6-11(7-5-10)16(18)19;/h4-7,9H,8,14H2,1-3H3,(H,15,17);1H
InChIKeyYWLCGVQTLXJHRA-UHFFFAOYSA-N
XLogP2.12
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.12
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-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
N-(1-amino-2,3-dimethylbutan-2-yl)-4-phenylbenzamide;hydrochloride
CID 119608679
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(2-methylpropanoylamino)benzamide;hydrochloride
CID 119607897
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
CID 119606827
N-(1-amino-2,3-dimethylbutan-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 119608726
N-(1-amino-2,3-dimethylbutan-2-yl)-4-benzamidobenzamide;hydrochloride
CID 119607871
2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
CID 119606725
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 119607400
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
N-(1-amino-2,3-dimethylbutan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;dihydrochloride
CID 119607870

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride (CID 119605451) is N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride is CC(C)C(C)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride?
The InChIKey is YWLCGVQTLXJHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-9(2)13(3,8-14)15-12(17)10-4-6-11(7-5-10)16(18)19;/h4-7,9H,8,14H2,1-3H3,(H,15,17);1H.
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride?
N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119605451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).