3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide

C13H19N3O4 — CID 104765549

IUPAC3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
SMILESCNc1cc(C(=O)NCCOC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(2)20-7-6-15-13(17)10-4-5-12(16(18)19)11(8-10)14-3/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyOGJPBUNFWSHPMB-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.79
Rot. Bonds7

About 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide

3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide (PubChem CID 104765549) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide.

Molecular Properties

Compound Name3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
PubChem CID104765549
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
SMILESCNc1cc(C(=O)NCCOC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(2)20-7-6-15-13(17)10-4-5-12(16(18)19)11(8-10)14-3/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyOGJPBUNFWSHPMB-UHFFFAOYSA-N
XLogP1.79
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
CID 55102981
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
CID 62682681
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
3-(methylamino)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62680335
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-[4-(dimethylamino)butan-2-yl]-3-(methylamino)-4-nitrobenzamide
CID 62681770

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide?
The IUPAC name of 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide (CID 104765549) is 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide.
What is the SMILES notation for 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide?
The canonical SMILES for 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide is CNc1cc(C(=O)NCCOC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide?
The InChIKey is OGJPBUNFWSHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(2)20-7-6-15-13(17)10-4-5-12(16(18)19)11(8-10)14-3/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide?
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide has a molecular weight of 281.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide is sourced from PubChem (CID 104765549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).