N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide

C12H16FN3O3 — CID 103297737

IUPACN-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCCC(CN)NC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C12H16FN3O3/c1-3-8(6-14)15-12(17)10-5-9(16(18)19)4-7(2)11(10)13/h4-5,8H,3,6,14H2,1-2H3,(H,15,17)
InChIKeyZISUAWUSCLTKOG-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.51
Rot. Bonds5

About N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide

N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297737) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297737
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC NameN-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCCC(CN)NC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C12H16FN3O3/c1-3-8(6-14)15-12(17)10-5-9(16(18)19)4-7(2)11(10)13/h4-5,8H,3,6,14H2,1-2H3,(H,15,17)
InChIKeyZISUAWUSCLTKOG-UHFFFAOYSA-N
XLogP1.51
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678
N-(1-cyclopropylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297389
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297714
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297766
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
N-(2-amino-2-oxoethoxy)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297660
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297737) is N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide is CCC(CN)NC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is ZISUAWUSCLTKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-3-8(6-14)15-12(17)10-5-9(16(18)19)4-7(2)11(10)13/h4-5,8H,3,6,14H2,1-2H3,(H,15,17).
What are the key properties of N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide?
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 269.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).