(4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol

C20H25NO2 — CID 67649751

IUPAC(4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol
SMILESCCN1CCCC1C(O)Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H25NO2/c1-2-21-14-6-9-19(21)20(22)23-18-12-10-17(11-13-18)15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19-20,22H,2,6,9,14-15H2,1H3
InChIKeyHWIOGMWJLNGAJK-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.46
Rot. Bonds6

About (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol

(4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol (PubChem CID 67649751) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol.

Molecular Properties

Compound Name(4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol
PubChem CID67649751
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol
SMILESCCN1CCCC1C(O)Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H25NO2/c1-2-21-14-6-9-19(21)20(22)23-18-12-10-17(11-13-18)15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19-20,22H,2,6,9,14-15H2,1H3
InChIKeyHWIOGMWJLNGAJK-UHFFFAOYSA-N
XLogP3.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol?
The IUPAC name of (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol (CID 67649751) is (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol.
What is the SMILES notation for (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol?
The canonical SMILES for (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol is CCN1CCCC1C(O)Oc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol?
The InChIKey is HWIOGMWJLNGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-21-14-6-9-19(21)20(22)23-18-12-10-17(11-13-18)15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19-20,22H,2,6,9,14-15H2,1H3.
What are the key properties of (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol?
(4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol has a molecular weight of 311.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenoxy)-(1-ethylpyrrolidin-2-yl)methanol is sourced from PubChem (CID 67649751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).