2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide

C13H18FN3O4 — CID 107201138

IUPAC2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
SMILESCN(CCCCCO)C(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O4/c1-16(5-3-2-4-6-18)13(19)10-7-9(14)8-11(12(10)15)17(20)21/h7-8,18H,2-6,15H2,1H3
InChIKeyGZKYPHPHKACTFH-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.55
Rot. Bonds7

About 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide

2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide (PubChem CID 107201138) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
PubChem CID107201138
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
SMILESCN(CCCCCO)C(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O4/c1-16(5-3-2-4-6-18)13(19)10-7-9(14)8-11(12(10)15)17(20)21/h7-8,18H,2-6,15H2,1H3
InChIKeyGZKYPHPHKACTFH-UHFFFAOYSA-N
XLogP1.55
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
CID 107201050
5-amino-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107197368
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
2-amino-N-(3-hydroxypropyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114230892
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
5-amino-2,4-difluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107197364
5-fluoro-2-hydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107200248
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2,4,6-trifluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107202076
2-amino-N-[2-(2-ethylanilino)-2-oxoethyl]-5-fluoro-N-methyl-3-nitrobenzamide
CID 47067843
5-amino-2-fluoro-N-(5-hydroxypentyl)-N,3-dimethylbenzamide
CID 107197446

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide (CID 107201138) is 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide is CN(CCCCCO)C(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide?
The InChIKey is GZKYPHPHKACTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-16(5-3-2-4-6-18)13(19)10-7-9(14)8-11(12(10)15)17(20)21/h7-8,18H,2-6,15H2,1H3.
What are the key properties of 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide?
2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide has a molecular weight of 299.30 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 107201138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).