2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol

C19H27NO — CID 143622260

IUPAC2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol
SMILESC=C(CC)N1CCC(C)(C(=C)CCc2ccccc2O)C1
InChIInChI=1S/C19H27NO/c1-5-16(3)20-13-12-19(4,14-20)15(2)10-11-17-8-6-7-9-18(17)21/h6-9,21H,2-3,5,10-14H2,1,4H3
InChIKeyILCNOSKQQBNLEI-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.52
Rot. Bonds6

About 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol

2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol (PubChem CID 143622260) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol.

Molecular Properties

Compound Name2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol
PubChem CID143622260
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol
SMILESC=C(CC)N1CCC(C)(C(=C)CCc2ccccc2O)C1
InChIInChI=1S/C19H27NO/c1-5-16(3)20-13-12-19(4,14-20)15(2)10-11-17-8-6-7-9-18(17)21/h6-9,21H,2-3,5,10-14H2,1,4H3
InChIKeyILCNOSKQQBNLEI-UHFFFAOYSA-N
XLogP4.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol?
The IUPAC name of 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol (CID 143622260) is 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol.
What is the SMILES notation for 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol?
The canonical SMILES for 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol is C=C(CC)N1CCC(C)(C(=C)CCc2ccccc2O)C1.
What is the InChIKey of 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol?
The InChIKey is ILCNOSKQQBNLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-5-16(3)20-13-12-19(4,14-20)15(2)10-11-17-8-6-7-9-18(17)21/h6-9,21H,2-3,5,10-14H2,1,4H3.
What are the key properties of 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol?
2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol has a molecular weight of 285.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-but-1-en-2-yl-3-methylpyrrolidin-3-yl)but-3-enyl]phenol is sourced from PubChem (CID 143622260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).