1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine

C20H21N — CID 46177168

IUPAC1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine
SMILESCc1ccc(CN2CCCC2C#Cc2ccccc2)cc1
InChIInChI=1S/C20H21N/c1-17-9-11-19(12-10-17)16-21-15-5-8-20(21)14-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,15-16H2,1H3
InChIKeyYGWWCLOBBYCKPN-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.01
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine

1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine (PubChem CID 46177168) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine
PubChem CID46177168
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine
SMILESCc1ccc(CN2CCCC2C#Cc2ccccc2)cc1
InChIInChI=1S/C20H21N/c1-17-9-11-19(12-10-17)16-21-15-5-8-20(21)14-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,15-16H2,1H3
InChIKeyYGWWCLOBBYCKPN-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.01
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

(2R)-1-benzyl-2-(2-phenylethynyl)piperidine
CID 177422623
(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine
CID 100939657
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
1-[(4-methylphenyl)methyl]piperidine-2-carbaldehyde
CID 62655332
3-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]propan-1-amine
CID 63762657
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931442
(2R)-1-benzylpiperidin-2-amine
CID 97050484
1-benzyl-2-fluoropiperidine
CID 54431864
(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine
CID 11021734
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine (CID 46177168) is 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine is Cc1ccc(CN2CCCC2C#Cc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine?
The InChIKey is YGWWCLOBBYCKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-17-9-11-19(12-10-17)16-21-15-5-8-20(21)14-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,15-16H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine?
1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine has a molecular weight of 275.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine is sourced from PubChem (CID 46177168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).