3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide

C17H19N3O4 — CID 110499809

IUPAC3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N
InChIInChI=1S/C17H19N3O4/c1-3-8-24-16-7-5-12(9-14(16)18)17(21)19-15-10-13(20(22)23)6-4-11(15)2/h4-7,9-10H,3,8,18H2,1-2H3,(H,19,21)
InChIKeyHQBJHEBFEBMMAW-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.53
Rot. Bonds6

About 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide

3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide (PubChem CID 110499809) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide.

Molecular Properties

Compound Name3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide
PubChem CID110499809
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N
InChIInChI=1S/C17H19N3O4/c1-3-8-24-16-7-5-12(9-14(16)18)17(21)19-15-10-13(20(22)23)6-4-11(15)2/h4-7,9-10H,3,8,18H2,1-2H3,(H,19,21)
InChIKeyHQBJHEBFEBMMAW-UHFFFAOYSA-N
XLogP3.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.53
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

4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
N-(5-amino-2-methylphenyl)-3,4-dipropoxybenzamide
CID 120569287
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
3-amino-4-propoxy-N-(2-propoxyphenyl)benzamide
CID 110499861
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
3-amino-N-(3-fluoro-4-nitrophenyl)-4-propoxybenzamide
CID 110499941
3-amino-N-(3,5-dimethylphenyl)-4-propoxybenzamide
CID 110499834
4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 18848350
3-ethoxy-N-(4-nitrophenyl)-4-propoxybenzamide
CID 3276495
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
CID 17351983
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide?
The IUPAC name of 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide (CID 110499809) is 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide.
What is the SMILES notation for 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide?
The canonical SMILES for 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N.
What is the InChIKey of 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide?
The InChIKey is HQBJHEBFEBMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-8-24-16-7-5-12(9-14(16)18)17(21)19-15-10-13(20(22)23)6-4-11(15)2/h4-7,9-10H,3,8,18H2,1-2H3,(H,19,21).
What are the key properties of 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide?
3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide has a molecular weight of 329.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide is sourced from PubChem (CID 110499809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).