2,4-Dinitro-N-(2-phenylethyl)aniline
Basic information
- CAS
29723-30-6- Standard SMILES
O=[N+]([O-])c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1- InChIKey
TZKDSBWDHZOIIN-UHFFFAOYSA-N- Molecular formula
- C14H13N3O4
- Average molar mass
- 287.27 g/mol
- Monoisotopic mass
- 287.0906059
Overview
structure in first source
Names & identifiers
- Preferred name
- 2,4-Dinitro-N-(2-phenylethyl)aniline
- IUPAC
- 2,4-dinitro-N-(2-phenylethyl)aniline
- English name
- N-(2-Phenylethyl)-2,4-dinitroaniline
- Molecular formula
- C14H13N3O4
- Molecular weight
- 287.27
Names & synonyms
2,4-Dinitro-N-(2-phenylethyl)aniline29723-30-6DTXSID30345799RefChem:82563DTXCID70296872N-(2-Phenylethyl)-2,4-dinitroaniline(2,4-dinitrophenyl)(2-phenylethyl)amine2,4-dinitro-N-phenethylanilinePhenethylamine, N-(2,4-dinitrophenyl)-Oprea1_318800TZKDSBWDHZOIIN-UHFFFAOYSA-NSBB001174
Show more names
N-(2,4-Dinitrophenyl)phenethylamineBenzeneethanamine, N-(2,4-dinitrophenyl)-
AKOS003306982ST0210302,4-Dinitro-N-(2-phenylethyl)aniline #SR-01000200942SR-01000200942-1
Database identifiers
- CAS
29723-30-6- PubChem CID
- 607203
- DTXSID
DTXSID30345799- Nikkaji
- J108.118G
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Melting point
- 155 °C · 155 °C
- Boiling point
- 485.7 · 485.7±45.0 °C(Predicted)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- pka
- -4.54 · -4.54±0.50(Predicted)
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Related reactions
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Compound notes
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