4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide

C11H16N4O3 — CID 55163339

IUPAC4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
SMILESCC(C)(CN)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-11(2,6-12)14-8-4-3-7(10(13)16)5-9(8)15(17)18/h3-5,14H,6,12H2,1-2H3,(H2,13,16)
InChIKeyAIVFDQHCTMUKLE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.84
Rot. Bonds5

About 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide

4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide (PubChem CID 55163339) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
PubChem CID55163339
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
SMILESCC(C)(CN)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-11(2,6-12)14-8-4-3-7(10(13)16)5-9(8)15(17)18/h3-5,14H,6,12H2,1-2H3,(H2,13,16)
InChIKeyAIVFDQHCTMUKLE-UHFFFAOYSA-N
XLogP0.84
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
CID 115308107
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[(1-amino-2-methylpropan-2-yl)amino]-3-fluorobenzamide
CID 63194773
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide (CID 55163339) is 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide is CC(C)(CN)Nc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide?
The InChIKey is AIVFDQHCTMUKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-11(2,6-12)14-8-4-3-7(10(13)16)5-9(8)15(17)18/h3-5,14H,6,12H2,1-2H3,(H2,13,16).
What are the key properties of 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide?
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 55163339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).