1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine

C21H34N2 — CID 59295543

IUPAC1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(C/C=C/c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C21H34N2/c1-6-23(7-2)20-14-16-22(17-20)15-8-9-18-10-12-19(13-11-18)21(3,4)5/h8-13,20H,6-7,14-17H2,1-5H3/b9-8+
InChIKeyMADYZOMGHSKUOQ-CMDGGOBGSA-N
MW314.52 g/mol
LogP4.41
Rot. Bonds6

About 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine

1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine (PubChem CID 59295543) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine
PubChem CID59295543
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(C/C=C/c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C21H34N2/c1-6-23(7-2)20-14-16-22(17-20)15-8-9-18-10-12-19(13-11-18)21(3,4)5/h8-13,20H,6-7,14-17H2,1-5H3/b9-8+
InChIKeyMADYZOMGHSKUOQ-CMDGGOBGSA-N
XLogP4.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine (CID 59295543) is 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(C/C=C/c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine?
The InChIKey is MADYZOMGHSKUOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H34N2/c1-6-23(7-2)20-14-16-22(17-20)15-8-9-18-10-12-19(13-11-18)21(3,4)5/h8-13,20H,6-7,14-17H2,1-5H3/b9-8+.
What are the key properties of 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine?
1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine has a molecular weight of 314.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 59295543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).