1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine

C20H21N — CID 100954727

IUPAC1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine
SMILESC(#CC(Cc1ccccc1)N1CCCC1)c1ccccc1
InChIInChI=1S/C20H21N/c1-3-9-18(10-4-1)13-14-20(21-15-7-8-16-21)17-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,15-17H2
InChIKeyQEQNONJFRAQKDD-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.75
Rot. Bonds3

About 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine

1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine (PubChem CID 100954727) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine
PubChem CID100954727
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine
SMILESC(#CC(Cc1ccccc1)N1CCCC1)c1ccccc1
InChIInChI=1S/C20H21N/c1-3-9-18(10-4-1)13-14-20(21-15-7-8-16-21)17-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,15-17H2
InChIKeyQEQNONJFRAQKDD-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,5-diphenylpent-1-yn-3-yl)pyrrolidine
CID 142730750
1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
CID 3360864
2-phenyl-1-pyrrolidin-1-ylethanol;hydrochloride
CID 70255948
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
1-(4-methyl-1-phenylhept-1-yn-3-yl)piperidine
CID 101406137
(3R,4R)-1,6-diphenyl-2,5-dipyrrolidin-1-ylhexane-3,4-diol
CID 142207135
1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
CID 142730752
4-(1-phenylhept-1-yn-3-yl)morpholine
CID 101430696
1-[1-(furan-2-yl)-3-phenylprop-2-ynyl]piperidine
CID 86079711
1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine
CID 71395677
N,N-diethyl-1,4-diphenylbut-3-yn-2-amine
CID 23239570
3-(4-fluorophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 82079287

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine?
The IUPAC name of 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine (CID 100954727) is 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine.
What is the SMILES notation for 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine?
The canonical SMILES for 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine is C(#CC(Cc1ccccc1)N1CCCC1)c1ccccc1.
What is the InChIKey of 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine?
The InChIKey is QEQNONJFRAQKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-3-9-18(10-4-1)13-14-20(21-15-7-8-16-21)17-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,15-17H2.
What are the key properties of 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine?
1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine has a molecular weight of 275.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine is sourced from PubChem (CID 100954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).