(4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
Basic information
- CAS
5462-85-1- Standard SMILES
Cc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1- InChIKey
REJVHXYMOQINDA-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2S
- Average molar mass
- 248.3 g/mol
- Monoisotopic mass
- 248.0619488
Names & identifiers
- Preferred name
- (4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
- IUPAC
- 4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
Names & synonyms
4-methyl-n-[(5-nitrothiophen-2-yl)methyl]aniline5462-85-1(4-methylphenyl)[(5-nitro-2-thienyl)methyl]amineMLS000974586SMR000496479Cambridge id 5462851cid_784457CHEMBL1387654BDBM75754DTXSID50969890HMS2840K14(5-nitro-2-thienyl)methyl-(p-tolyl)amine
Show more names
AB00085801-014-methyl-N-[(5-nitro-2-thiophenyl)methyl]anilineSR-01000209587SR-01000209587-1
Database identifiers
- CAS
5462-85-1- PubChem CID
- 784457
- DTXSID
DTXSID50969890- ChEMBL
CHEMBL1387654
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
Solubility13.7 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
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Compound notes
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