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N-(2-methyl-3-nitrobenzyl)-1-ethanamine

HCID 22170308
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCNCc1cccc([N+](=O)[O-])c1C
InChIKey
PTRFYCBSPHWKBE-UHFFFAOYSA-N
Molecular formula
C10H14N2O2
Average molar mass
194.23 g/mol
Monoisotopic mass
194.10552769

Names & identifiers

Preferred name
N-(2-methyl-3-nitrobenzyl)-1-ethanamine
IUPAC
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine

Names & synonyms

SCHEMBL5930081PTRFYCBSPHWKBE-UHFFFAOYSA-NN-(2-methyl-3-nitrobenzyl)-1-ethanamine

Database identifiers

PubChem CID
22170308

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
57.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
14
Formal charge
0
Complexity
191

Related reactions

4 records
New reaction record
HRID 119937 reaction equation
HRID 119937As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 320744 reaction equation
HRID 320744As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 1822866 reaction equation
HRID 1822866As productuspto-grants-2006_05
HRID 1822867 reaction equation
HRID 1822867As reactantuspto-grants-2006_05

Compound notes

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