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

C13H21ClN4O3 — CID 119606725

IUPAC2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)c1cccc([N+](=O)[O-])c1N.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-8(2)13(3,7-14)16-12(18)9-5-4-6-10(11(9)15)17(19)20;/h4-6,8H,7,14-15H2,1-3H3,(H,16,18);1H
InChIKeyGZRYRXYOYFKBQP-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.70
Rot. Bonds5

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

2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 119606725) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
PubChem CID119606725
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)c1cccc([N+](=O)[O-])c1N.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-8(2)13(3,7-14)16-12(18)9-5-4-6-10(11(9)15)17(19)20;/h4-6,8H,7,14-15H2,1-3H3,(H,16,18);1H
InChIKeyGZRYRXYOYFKBQP-UHFFFAOYSA-N
XLogP1.70
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

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N-(1-amino-2,3-dimethylbutan-2-yl)-3-bromo-2-methylbenzamide;hydrochloride
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N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
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2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
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2-amino-3-nitro-N-octylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride (CID 119606725) is 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride is CC(C)C(C)(CN)NC(=O)c1cccc([N+](=O)[O-])c1N.Cl.
What is the InChIKey of 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is GZRYRXYOYFKBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-8(2)13(3,7-14)16-12(18)9-5-4-6-10(11(9)15)17(19)20;/h4-6,8H,7,14-15H2,1-3H3,(H,16,18);1H.
What are the key properties of 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride?
2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119606725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).