3-(1-Piperidinylmethyl)-5-(1,1,3,3-tetramethylbutyl)-1,2-benzenediol
Basic information
- CAS
5414-51-7- Standard SMILES
CC(C)(C)CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1- InChIKey
RTSMCCDWYFYEBH-UHFFFAOYSA-N- Molecular formula
- C20H33NO2
- Average molar mass
- 319.5 g/mol
- Monoisotopic mass
- 319.2511293
Names & identifiers
- Preferred name
- 3-(1-Piperidinylmethyl)-5-(1,1,3,3-tetramethylbutyl)-1,2-benzenediol
- IUPAC
- 3-(piperidin-1-ylmethyl)-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
Names & synonyms
NSC105805414-51-7NSC-105803-(1-piperidinylmethyl)-5-(1,1,3,3-tetramethylbutyl)-1,2-benzenediolNCIStruc1_001202NCIStruc2_000789CHEMBL1325511SCHEMBL13038431DTXSID20278906NCI10580CCG-36729NCGC00013115
Show more names
NCGC00013115-02NCGC00096236-01NCI60_0001393-[(Piperidin-1-yl)methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
Database identifiers
- CAS
5414-51-7- PubChem CID
- 223191
- DTXSID
DTXSID20278906- ChEMBL
CHEMBL1325511
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 368
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Compound notes
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