Benzyl alcohol, alpha-(3-(m-methoxyphenyl)-3-propylpyrrolidinylmethyl)-

HCID 51469

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Basic information

CAS: 72004-05-8
Standard SMILES: CCCC1(c2cccc(OC)c2)CCN(CC(O)c2ccccc2)C1
InChIKey: QFKZAFOPMOONQU-UHFFFAOYSA-N
Molecular formula: C22H29NO2
Average molar mass: 339.5 g/mol
Monoisotopic mass: 339.21982917

Names & identifiers

Preferred name: Benzyl alcohol, alpha-(3-(m-methoxyphenyl)-3-propylpyrrolidinylmethyl)-
IUPAC: 2-[3-(3-methoxyphenyl)-3-propylpyrrolidin-1-yl]-1-phenylethanol
English name: 3-(3-Methoxyphenyl)-α-phenyl-3-propyl-1-pyrrolidineethanol
Molecular formula: C22H29NO2
Molecular weight: 339.48

Names & synonyms

BRN 149804472004-05-8alpha-(3-(m-Methoxyphenyl)-3-propylpyrrolidinylmethyl)benzyl alcohol1-Pyrrolidineethanol, 3-(m-methoxyphenyl)-alpha-phenyl-3-propyl-5-21-02-00456 (Beilstein Handbook Reference)BENZYL ALCOHOL, alpha-(3-(m-METHOXYPHENYL)-3-PROPYLPYRROLIDINYLMETHYL)-RefChem:328604DTXSID509926882-[3-(3-Methoxyphenyl)-3-propylpyrrolidin-1-yl]-1-phenylethan-1-ol3-(3-Methoxyphenyl)-α-phenyl-3-propyl-1-pyrrolidineethanol1-Pyrrolidineethanol, 3-(3-methoxyphenyl)-α-phenyl-3-propyl-2-[3-(3-methoxy-phenyl)-3-propyl-pyrrolidin-1-yl]-1-phenyl-ethanol

Database identifiers

CAS: 72004-05-8
PubChem CID: 51469
DTXSID: DTXSID50992688
Nikkaji: J69.044I

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 32.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 25
Formal charge: 0
Complexity: 395

Physicochemical properties

Boiling point: 485.6 · 485.6±45.0 °C(Predicted)
Density: 1.07 · 1.070±0.06 g/cm3(Predicted)
pka: 13.93 · 13.93±0.20(Predicted)

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