1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol

C23H26N2O — CID 15508570

IUPAC1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H26N2O/c1-2-23(26,19-7-11-21(12-8-19)24-15-3-4-16-24)20-9-13-22(14-10-20)25-17-5-6-18-25/h1,7-14,26H,3-6,15-18H2
InChIKeyWTWGJNJCMWRLGU-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.76
Rot. Bonds4

About 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol

1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol (PubChem CID 15508570) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol
PubChem CID15508570
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H26N2O/c1-2-23(26,19-7-11-21(12-8-19)24-15-3-4-16-24)20-9-13-22(14-10-20)25-17-5-6-18-25/h1,7-14,26H,3-6,15-18H2
InChIKeyWTWGJNJCMWRLGU-UHFFFAOYSA-N
XLogP3.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol?
The IUPAC name of 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol (CID 15508570) is 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol?
The InChIKey is WTWGJNJCMWRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-2-23(26,19-7-11-21(12-8-19)24-15-3-4-16-24)20-9-13-22(14-10-20)25-17-5-6-18-25/h1,7-14,26H,3-6,15-18H2.
What are the key properties of 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol?
1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol has a molecular weight of 346.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-pyrrolidin-1-ylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 15508570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).