5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide

C12H17N3O4 — CID 79385427

IUPAC5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-12(2,17)7-14(3)11(16)9-6-8(13)4-5-10(9)15(18)19/h4-6,17H,7,13H2,1-3H3
InChIKeyWOZZBIYIZDDPQI-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.02
Rot. Bonds4

About 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide

5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide (PubChem CID 79385427) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
PubChem CID79385427
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-12(2,17)7-14(3)11(16)9-6-8(13)4-5-10(9)15(18)19/h4-6,17H,7,13H2,1-3H3
InChIKeyWOZZBIYIZDDPQI-UHFFFAOYSA-N
XLogP1.02
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
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

5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79385580
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
CID 62161200
5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
CID 62185663
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
CID 63939918
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783706
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide (CID 79385427) is 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide is CN(CC(C)(C)O)C(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide?
The InChIKey is WOZZBIYIZDDPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,17)7-14(3)11(16)9-6-8(13)4-5-10(9)15(18)19/h4-6,17H,7,13H2,1-3H3.
What are the key properties of 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide?
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 79385427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).