4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride

C13H21ClN4O3 — CID 119643503

IUPAC4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1ccc(N)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-3-13(15,4-2)8-16-12(18)9-5-6-10(14)11(7-9)17(19)20;/h5-7H,3-4,8,14-15H2,1-2H3,(H,16,18);1H
InChIKeyDTGFSIJUTZTRMK-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.85
Rot. Bonds6

About 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride

4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride (PubChem CID 119643503) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
PubChem CID119643503
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1ccc(N)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-3-13(15,4-2)8-16-12(18)9-5-6-10(14)11(7-9)17(19)20;/h5-7H,3-4,8,14-15H2,1-2H3,(H,16,18);1H
InChIKeyDTGFSIJUTZTRMK-UHFFFAOYSA-N
XLogP1.85
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.85
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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CID 78966204
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CID 119642420
4-amino-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-nitrobenzamide
CID 25442066
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-amino-2-ethylbutyl)-3,4-dimethylbenzamide
CID 81484563
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119640742
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide;hydrochloride
CID 119642438
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
4-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 71864161

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride (CID 119643503) is 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride is CCC(N)(CC)CNC(=O)c1ccc(N)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is DTGFSIJUTZTRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-3-13(15,4-2)8-16-12(18)9-5-6-10(14)11(7-9)17(19)20;/h5-7H,3-4,8,14-15H2,1-2H3,(H,16,18);1H.
What are the key properties of 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride?
4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119643503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).