1-(1-phenylundec-2-ynyl)pyrrolidine

C21H31N — CID 73056083

IUPAC1-(1-phenylundec-2-ynyl)pyrrolidine
SMILESCCCCCCCCC#CC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3
InChIKeyCPCCZZOEACCXHV-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.58
Rot. Bonds8

About 1-(1-phenylundec-2-ynyl)pyrrolidine

1-(1-phenylundec-2-ynyl)pyrrolidine (PubChem CID 73056083) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-(1-phenylundec-2-ynyl)pyrrolidine.

Molecular Properties

Compound Name1-(1-phenylundec-2-ynyl)pyrrolidine
PubChem CID73056083
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name1-(1-phenylundec-2-ynyl)pyrrolidine
SMILESCCCCCCCCC#CC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3
InChIKeyCPCCZZOEACCXHV-UHFFFAOYSA-N
XLogP5.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylundec-2-ynyl)pyrrolidine?
The IUPAC name of 1-(1-phenylundec-2-ynyl)pyrrolidine (CID 73056083) is 1-(1-phenylundec-2-ynyl)pyrrolidine.
What is the SMILES notation for 1-(1-phenylundec-2-ynyl)pyrrolidine?
The canonical SMILES for 1-(1-phenylundec-2-ynyl)pyrrolidine is CCCCCCCCC#CC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-(1-phenylundec-2-ynyl)pyrrolidine?
The InChIKey is CPCCZZOEACCXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3.
What are the key properties of 1-(1-phenylundec-2-ynyl)pyrrolidine?
1-(1-phenylundec-2-ynyl)pyrrolidine has a molecular weight of 297.49 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylundec-2-ynyl)pyrrolidine is sourced from PubChem (CID 73056083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).