Basic information
- CAS
31118-48-6- Standard SMILES
CC(C)CN=C(Nc1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccccc1- InChIKey
PNCJEHGVWWTKCG-UHFFFAOYSA-N- Molecular formula
- C25H37N3O
- Average molar mass
- 395.6 g/mol
- Monoisotopic mass
- 395.29366281
Names & identifiers
- Preferred name
- Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-isobutyl-
- IUPAC
- N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(2-methylpropyl)benzenecarboximidamide
- English name
- N-[p-[2-(Diisopropylamino)ethoxy]phenyl]-N'-isobutylbenzamidine
- Molecular formula
- C25H37N3O
- Molecular weight
- 395.58
Names & synonyms
Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-isobutyl-N-(p-(2-(Diisopropylamino)ethoxy)phenyl)-N'-isobutyl-benzamidine31118-48-6DTXSID30185056RefChem:322668DTXCID40107547CHEMBL122707N-(4-{2-[Di(propan-2-yl)amino]ethoxy}phenyl)-N'-(2-methylpropyl)benzenecarboximidamideN-[p-[2-(Diisopropylamino)ethoxy]phenyl]-N'-isobutylbenzamidineBenzenecarboximidamide, N-[4-[2-[bis(1-methylethyl)amino]ethoxy]phenyl]-N'-(2-methylpropyl)-
Database identifiers
- CAS
31118-48-6- PubChem CID
- 207902
- DTXSID
DTXSID30185056- ChEMBL
CHEMBL122707- Nikkaji
- J149.189J
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 36.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Melting point
- 88 · 88-90 °C(Solv: heptane (142-82-5))
- Boiling point
- 527.7 · 527.7±50.0 °C(Predicted)
- Density
- 0.99 · 0.99±0.1 g/cm3(Predicted)
- pka
- 9.99 · 9.99±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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