Benzyl alcohol, alpha-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)-3,4,5-trimethoxybenzoate (ester)

HCID 51485

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Basic information

CAS: 72017-45-9
Standard SMILES: CCCN(CCCCO)C(C)C(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1
InChIKey: RIWWEJLQVFPIEB-UHFFFAOYSA-N
Molecular formula: C26H37NO6
Average molar mass: 459.6 g/mol
Monoisotopic mass: 459.2620879

Names & identifiers

Preferred name: Benzyl alcohol, alpha-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)-3,4,5-trimethoxybenzoate (ester)
IUPAC: [2-[4-hydroxybutyl(propyl)amino]-1-phenylpropyl] 3,4,5-trimethoxybenzoate
English name: α-[1-[N-(4-Hydroxybutyl)-N-propylamino]ethyl]benzyl=3,4,5-trimethoxybenzoate
Molecular formula: C26H37NO6
Molecular weight: 459.57508

Names & synonyms

BRN 278924672017-45-9alpha-(1-(N-Propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl))ethyl)benzyl alcoholRefChem:328597Benzyl alcohol, alpha-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)-3,4,5-trimethoxybenzoate (ester)Benzyl alcohol, alpha-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)- 3,4,5-trimethoxybenzoate (ester)DTXSID009926982-[(4-Hydroxybutyl)(propyl)amino]-1-phenylpropyl 3,4,5-trimethoxybenzoateα-[1-[N-(4-Hydroxybutyl)-N-propylamino]ethyl]benzyl=3,4,5-trimethoxybenzoate

Database identifiers

CAS: 72017-45-9
PubChem CID: 51485
DTXSID: DTXSID00992698
Nikkaji: J69.037F

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 77.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 15
Heavy atoms: 33
Formal charge: 0
Complexity: 527

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