Basic information
- CAS
63991-57-1- Standard SMILES
c1ccc(NCc2ccc(OCC3CO3)cc2)cc1- InChIKey
GPNIQDXLAWTXJM-UHFFFAOYSA-N- Molecular formula
- C16H17NO2
- Average molar mass
- 255.31 g/mol
- Monoisotopic mass
- 255.12592879
Names & identifiers
- Preferred name
- BENZYLAMINE, p-(2,3-EPOXYPROPOXY)-N-PHENYL-
- IUPAC
- N-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]aniline
- English name
- 4-[(Oxiran-2-yl)methoxy]-N-phenylbenzenemethanamine
- Molecular formula
- C16H17NO2
- Molecular weight
- 255.31
Names & synonyms
63991-57-1BENZYLAMINE, p-(2,3-EPOXYPROPOXY)-N-PHENYL-Benzylamine, N-(4-(2,3-epoxypropoxy)phenyl)-4-[(Oxiran-2-yl)methoxy]-N-phenylbenzenemethanamineN-({4-[(Oxiran-2-yl)methoxy]phenyl}methyl)anilineDTXSID50981830DB-294993Benzenemethanamine, 4-(2-oxiranylmethoxy)-N-phenyl-
Database identifiers
- CAS
63991-57-1- PubChem CID
- 46285
- DTXSID
DTXSID50981830- Nikkaji
- J86.087E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 33.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Boiling point
- 398.54 °C · 398.54°C (rough estimate)
- Density
- 1.0699 · 1.0699 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- pka
- 3.98 · 3.98±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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