Basic information
- CAS
418784-70-0- Standard SMILES
COc1ccc(CNCc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
OQFATVNETYBUJI-UHFFFAOYSA-N- Molecular formula
- C15H16N2O3
- Average molar mass
- 272.3 g/mol
- Monoisotopic mass
- 272.11609238
Names & identifiers
- Preferred name
- (4-Methoxybenzyl)(4-nitrobenzyl)amine
- IUPAC
- N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine
- English name
- CHEMBRDG-BB 5560440
- Molecular formula
- C15H16N2O3
- Molecular weight
- 272.3
Names & synonyms
418784-70-0(4-METHOXYBENZYL)(4-NITROBENZYL)AMINEN-(4-Methoxybenzyl)-1-(4-nitrophenyl)methanamineCBMicro_025754N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)methanamineOprea1_4428431-(4-methoxyphenyl)-N-(4-nitrobenzyl)methanamine[(4-methoxyphenyl)methyl][(4-nitrophenyl)methyl]amineSCHEMBL41764107DTXSID90357939CCG-11662STK145729
Show more names
CHEMBRDG-BB 5560440(4-methoxybenzyl)(4-nitrobenzyl)amine(SALTDATA: HBr)Benzenemethanamine, 4-methoxy-N-[(4-nitrophenyl)methyl]-
AKOS000256271BIM-0025842.P001DB-179292ST451097271-(4-Methoxyphenyl)-N-[(4-nitrophenyl)methyl]methanamine1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]methanamine--oxalic acid (1/1)
Database identifiers
- CAS
418784-70-0- PubChem CID
- 872008
- DTXSID
DTXSID90357939- Nikkaji
- J2.108.638J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 179 · 179.0-181.2 °C
- Boiling point
- 185 °C · 185 °C(Press: 0.2 Torr)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- pka
- 8.27 · 8.27±0.20(Predicted)
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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