5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide

C13H18FN3O4 — CID 62160550

IUPAC5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide
SMILESCCCCN(CCO)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O4/c1-2-3-4-16(5-6-18)13(19)9-7-11(15)10(14)8-12(9)17(20)21/h7-8,18H,2-6,15H2,1H3
InChIKeyIJOBWYNYTFYNCG-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.55
Rot. Bonds7

About 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide

5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide (PubChem CID 62160550) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide
PubChem CID62160550
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide
SMILESCCCCN(CCO)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O4/c1-2-3-4-16(5-6-18)13(19)9-7-11(15)10(14)8-12(9)17(20)21/h7-8,18H,2-6,15H2,1H3
InChIKeyIJOBWYNYTFYNCG-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': '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,N-dibutyl-2,4-difluorobenzamide
CID 61095334
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
5-amino-2-bromo-4-fluoro-N-hexyl-N-(2-hydroxyethyl)benzamide
CID 62815261
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
N-butyl-2,3,4-trifluoro-N-(2-hydroxyethyl)benzamide
CID 79749456
6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
CID 103542913
5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
CID 62152144
3-amino-5-bromo-N-butyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 107872372
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide?
The IUPAC name of 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide (CID 62160550) is 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide is CCCCN(CCO)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide?
The InChIKey is IJOBWYNYTFYNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-2-3-4-16(5-6-18)13(19)9-7-11(15)10(14)8-12(9)17(20)21/h7-8,18H,2-6,15H2,1H3.
What are the key properties of 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide?
5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-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 5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide is sourced from PubChem (CID 62160550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).