2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine

C19H28N2 — CID 79058945

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine
SMILESNC(CC1Cc2ccccc21)C1(N2CCCC2)CCCC1
InChIInChI=1S/C19H28N2/c20-18(14-16-13-15-7-1-2-8-17(15)16)19(9-3-4-10-19)21-11-5-6-12-21/h1-2,7-8,16,18H,3-6,9-14,20H2
InChIKeyRUGJNXSFQXGJHD-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.45
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine (PubChem CID 79058945) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine
PubChem CID79058945
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine
SMILESNC(CC1Cc2ccccc21)C1(N2CCCC2)CCCC1
InChIInChI=1S/C19H28N2/c20-18(14-16-13-15-7-1-2-8-17(15)16)19(9-3-4-10-19)21-11-5-6-12-21/h1-2,7-8,16,18H,3-6,9-14,20H2
InChIKeyRUGJNXSFQXGJHD-UHFFFAOYSA-N
XLogP3.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine (CID 79058945) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine is NC(CC1Cc2ccccc21)C1(N2CCCC2)CCCC1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine?
The InChIKey is RUGJNXSFQXGJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c20-18(14-16-13-15-7-1-2-8-17(15)16)19(9-3-4-10-19)21-11-5-6-12-21/h1-2,7-8,16,18H,3-6,9-14,20H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine has a molecular weight of 284.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine is sourced from PubChem (CID 79058945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).