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

C10H13ClFN3O3 — CID 119385166

IUPACN-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
SMILESCc1cc(F)cc(C(=O)NCCN)c1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12FN3O3.ClH/c1-6-4-7(11)5-8(9(6)14(16)17)10(15)13-3-2-12;/h4-5H,2-3,12H2,1H3,(H,13,15);1H
InChIKeyYYTCOVPGDZRHPA-UHFFFAOYSA-N
MW277.68 g/mol
LogP1.15
Rot. Bonds4

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

N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride (PubChem CID 119385166) has the molecular formula C10H13ClFN3O3 and a molecular weight of 277.68 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
PubChem CID119385166
Molecular FormulaC10H13ClFN3O3
Molecular Weight277.68 g/mol
Exact Mass277.06
IUPAC NameN-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
SMILESCc1cc(F)cc(C(=O)NCCN)c1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12FN3O3.ClH/c1-6-4-7(11)5-8(9(6)14(16)17)10(15)13-3-2-12;/h4-5H,2-3,12H2,1H3,(H,13,15);1H
InChIKeyYYTCOVPGDZRHPA-UHFFFAOYSA-N
XLogP1.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 51.15
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

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N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
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N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
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1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
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5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-methyl-2-nitrobenzamide
CID 119459081
5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
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N-(2-aminoethyl)-2-chloro-4-fluoro-5-methylbenzamide
CID 119382876
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide
CID 120553465

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride (CID 119385166) is N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride is Cc1cc(F)cc(C(=O)NCCN)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride?
The InChIKey is YYTCOVPGDZRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3.ClH/c1-6-4-7(11)5-8(9(6)14(16)17)10(15)13-3-2-12;/h4-5H,2-3,12H2,1H3,(H,13,15);1H.
What are the key properties of N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride?
N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride has a molecular weight of 277.68 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119385166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).