1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine

C27H23N — CID 164666404

IUPAC1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine
SMILESC(#CC1(C#Cc2ccccc2)CCCN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N/c1-4-11-24(12-5-1)17-20-27(21-18-25-13-6-2-7-14-25)19-10-22-28(27)23-26-15-8-3-9-16-26/h1-9,11-16H,10,19,22-23H2
InChIKeyYYYLBSAHMVEMRB-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.12
Rot. Bonds2

About 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine

1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine (PubChem CID 164666404) has the molecular formula C27H23N and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine
PubChem CID164666404
Molecular FormulaC27H23N
Molecular Weight361.49 g/mol
Exact Mass361.18
IUPAC Name1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine
SMILESC(#CC1(C#Cc2ccccc2)CCCN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N/c1-4-11-24(12-5-1)17-20-27(21-18-25-13-6-2-7-14-25)19-10-22-28(27)23-26-15-8-3-9-16-26/h1-9,11-16H,10,19,22-23H2
InChIKeyYYYLBSAHMVEMRB-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.12
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-benzyl-2,2-dimethylpyrrolidine
CID 10954329
1,2-dibenzyl-2-ethenylpyrrolidine
CID 4304758
1-benzyl-4-(2-phenylethynyl)piperidin-4-ol;hydrochloride
CID 171669346
1-benzyl-2-(hydroxymethyl)pyrrolidin-2-ol
CID 19704375
(1,2-dibenzylazocan-2-yl)methanol
CID 102289051
1-benzyl-2-methyl-2-propan-2-ylpyrrolidine
CID 163258380
4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122032957
1-benzyl-1-azaspiro[4.4]nonan-9-one
CID 138106111
(5S,9S)-1-benzyl-9-methyl-1-azaspiro[4.4]nonane
CID 102412356
2-(1-chlorocyclopropyl)ethynylbenzene
CID 15744343
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
CID 118093412

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine?
The IUPAC name of 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine (CID 164666404) is 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine?
The canonical SMILES for 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine is C(#CC1(C#Cc2ccccc2)CCCN1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine?
The InChIKey is YYYLBSAHMVEMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N/c1-4-11-24(12-5-1)17-20-27(21-18-25-13-6-2-7-14-25)19-10-22-28(27)23-26-15-8-3-9-16-26/h1-9,11-16H,10,19,22-23H2.
What are the key properties of 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine?
1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine has a molecular weight of 361.49 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine is sourced from PubChem (CID 164666404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).