1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
Basic information
- CAS
96403-30-4- Standard SMILES
CC(CO)(CO)NCc1cc2cccc3ccc4cccc1c4c32.Cl- InChIKey
JVXUTTMWJGREOS-UHFFFAOYSA-N- Molecular formula
- C21H22ClNO2
- Average molar mass
- 355.9 g/mol
- Monoisotopic mass
- 355.1339066
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
- IUPAC
- 2-methyl-2-(pyren-4-ylmethylamino)propane-1,3-diol;hydrochloride
Names & synonyms
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride2-Methyl-2-((4-pyrenylmethyl)amino)-1,3-propanediol hydrochloride96403-30-4DTXSID20242228RefChem:219683DTXCID20164719CHEMBL558005SCHEMBL105657582-Methyl-2-{[(pyren-4-yl)methyl]amino}propane-1,3-diol--hydrogen chloride (1/1)
Database identifiers
- CAS
96403-30-4- PubChem CID
- 150407
- DTXSID
DTXSID20242228- ChEMBL
CHEMBL558005
Properties
Computed structural properties
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 436
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Compound notes
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