[5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol

C22H29FN2O — CID 123760174

IUPAC[5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol
SMILESCCc1cccc(-c2cccc(C3CCC(C(O)N(C)CC)N3)c2)c1F
InChIInChI=1S/C22H29FN2O/c1-4-15-8-7-11-18(21(15)23)16-9-6-10-17(14-16)19-12-13-20(24-19)22(26)25(3)5-2/h6-11,14,19-20,22,24,26H,4-5,12-13H2,1-3H3
InChIKeyYWRKEOBQCBRJNJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.12
Rot. Bonds6

About [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol

[5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol (PubChem CID 123760174) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol.

Molecular Properties

Compound Name[5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol
PubChem CID123760174
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name[5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol
SMILESCCc1cccc(-c2cccc(C3CCC(C(O)N(C)CC)N3)c2)c1F
InChIInChI=1S/C22H29FN2O/c1-4-15-8-7-11-18(21(15)23)16-9-6-10-17(14-16)19-12-13-20(24-19)22(26)25(3)5-2/h6-11,14,19-20,22,24,26H,4-5,12-13H2,1-3H3
InChIKeyYWRKEOBQCBRJNJ-UHFFFAOYSA-N
XLogP4.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
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 [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol?
The IUPAC name of [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol (CID 123760174) is [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol.
What is the SMILES notation for [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol?
The canonical SMILES for [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol is CCc1cccc(-c2cccc(C3CCC(C(O)N(C)CC)N3)c2)c1F.
What is the InChIKey of [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol?
The InChIKey is YWRKEOBQCBRJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-4-15-8-7-11-18(21(15)23)16-9-6-10-17(14-16)19-12-13-20(24-19)22(26)25(3)5-2/h6-11,14,19-20,22,24,26H,4-5,12-13H2,1-3H3.
What are the key properties of [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol?
[5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol has a molecular weight of 356.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3-ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol is sourced from PubChem (CID 123760174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).