1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine

C22H25N — CID 142730752

IUPAC1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
SMILESCC(C)c1ccc(C(C#Cc2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C22H25N/c1-18(2)20-11-13-21(14-12-20)22(23-16-6-7-17-23)15-10-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22H,6-7,16-17H2,1-2H3
InChIKeyZLUOEYHUXTZJSR-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.00
Rot. Bonds3

About 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine

1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine (PubChem CID 142730752) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
PubChem CID142730752
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
SMILESCC(C)c1ccc(C(C#Cc2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C22H25N/c1-18(2)20-11-13-21(14-12-20)22(23-16-6-7-17-23)15-10-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22H,6-7,16-17H2,1-2H3
InChIKeyZLUOEYHUXTZJSR-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 55.00
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-[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]piperidine
CID 102298173
1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
CID 3360864
4-[(1R)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]morpholine
CID 869202
1-[1-(furan-2-yl)-3-phenylprop-2-ynyl]piperidine
CID 86079711
1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine
CID 71395677
1-(4-methyl-1-phenylhept-1-yn-3-yl)piperidine
CID 101406137
1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine
CID 100954727
3-(1-morpholin-4-yl-3-phenylprop-2-ynyl)phenol
CID 102055055
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
(2R)-1-(1,3-diphenylprop-2-ynyl)-2-(methoxymethyl)piperidine
CID 25150487
1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one
CID 102188894
1-(1,5-diphenylpent-1-yn-3-yl)pyrrolidine
CID 142730750

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine?
The IUPAC name of 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine (CID 142730752) is 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine.
What is the SMILES notation for 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine?
The canonical SMILES for 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine is CC(C)c1ccc(C(C#Cc2ccccc2)N2CCCC2)cc1.
What is the InChIKey of 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine?
The InChIKey is ZLUOEYHUXTZJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-18(2)20-11-13-21(14-12-20)22(23-16-6-7-17-23)15-10-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22H,6-7,16-17H2,1-2H3.
What are the key properties of 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine?
1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine has a molecular weight of 303.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine is sourced from PubChem (CID 142730752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).