3,4-Dihydro-1-(phenylmethyl)isoquinoline
Basic information
- CAS
24853-83-6- Standard SMILES
c1ccc(CC2=NCCc3ccccc32)cc1- InChIKey
BQIIGTSQOCWPDH-UHFFFAOYSA-N- Molecular formula
- C16H15N
- Average molar mass
- 221.3 g/mol
- Monoisotopic mass
- 221.12044948
Names & identifiers
- Preferred name
- 3,4-Dihydro-1-(phenylmethyl)isoquinoline
- IUPAC
- 1-benzyl-3,4-dihydroisoquinoline
- English name
- 1BnDIQ
- Molecular formula
- C16H15N
- Molecular weight
- 221.3
Names & synonyms
24853-83-6ISOQUINOLINE, 3,4-DIHYDRO-1-BENZYL-3,4-Dihydro-1-(phenylmethyl)isoquinolineDTXSID70179555RefChem:1065741DTXCID301020461-Benzyl-3,4-dihydroisoquinoline1-benzyl-3,4-dihydro-isoquinolineBRN 0012064AI3-61895Isoquinoline, 3,4-dihydro-1-(phenylmethyl)-5-20-08-00290 (Beilstein Handbook Reference)
Show more names
1BnDIQ
SCHEMBL5009247CHEMBL4964090SCHEMBL29757769BQIIGTSQOCWPDH-UHFFFAOYSA-NAKOS030605794HS-8819DB-378210AE-562/12222520
Database identifiers
- CAS
24853-83-6- PubChem CID
- 32719
- DTXSID
DTXSID70179555- ChEMBL
CHEMBL4964090- Nikkaji
- J86.386F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 12.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 175 °C · 175 °C
- Boiling point
- 195 · 195-198 °C(Press: 2 Torr)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 5.8 · 5.80±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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