N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide

C12H17N3O3 — CID 63193492

IUPACN-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(C)(C)CN)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-4-6-9(10(8)15(17)18)11(16)14-12(2,3)7-13/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyKSSFAWGUBGXXRM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.37
Rot. Bonds4

About N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide

N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide (PubChem CID 63193492) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
PubChem CID63193492
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(C)(C)CN)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-4-6-9(10(8)15(17)18)11(16)14-12(2,3)7-13/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyKSSFAWGUBGXXRM-UHFFFAOYSA-N
XLogP1.37
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.37
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

3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
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N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydrazinyl-2-nitrobenzamide
CID 106098487
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297714
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide (CID 63193492) is N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC(C)(C)CN)c1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is KSSFAWGUBGXXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-5-4-6-9(10(8)15(17)18)11(16)14-12(2,3)7-13/h4-6H,7,13H2,1-3H3,(H,14,16).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide?
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 63193492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).