N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide

C10H12FN3O3 — CID 103297273

IUPACN-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCN)c1F
InChIInChI=1S/C10H12FN3O3/c1-6-4-7(14(16)17)5-8(9(6)11)10(15)13-3-2-12/h4-5H,2-3,12H2,1H3,(H,13,15)
InChIKeyHGSKAKHQIRPIBF-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.73
Rot. Bonds4

About N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide

N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297273) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297273
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC NameN-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCN)c1F
InChIInChI=1S/C10H12FN3O3/c1-6-4-7(14(16)17)5-8(9(6)11)10(15)13-3-2-12/h4-5H,2-3,12H2,1H3,(H,13,15)
InChIKeyHGSKAKHQIRPIBF-UHFFFAOYSA-N
XLogP0.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.73
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-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-3-methyl-5-nitro-N-(2-thiophen-3-ylethyl)benzamide
CID 103297295
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297714
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitrobenzamide
CID 103297316

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297273) is N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCCN)c1F.
What is the InChIKey of N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is HGSKAKHQIRPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c1-6-4-7(14(16)17)5-8(9(6)11)10(15)13-3-2-12/h4-5H,2-3,12H2,1H3,(H,13,15).
What are the key properties of N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 241.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).