2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine

C18H32N2O — CID 143623302

IUPAC2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine
SMILESC=C/C(OC)=C(C)\C(C)=C(/C)C(C)N1CCC(CCN)C1
InChIInChI=1S/C18H32N2O/c1-7-18(21-6)15(4)13(2)14(3)16(5)20-11-9-17(12-20)8-10-19/h7,16-17H,1,8-12,19H2,2-6H3/b14-13+,18-15+
InChIKeyNRGYVEKHSWBBKH-UUVOMYAKSA-N
MW292.47 g/mol
LogP3.49
Rot. Bonds7

About 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine

2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine (PubChem CID 143623302) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine
PubChem CID143623302
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine
SMILESC=C/C(OC)=C(C)\C(C)=C(/C)C(C)N1CCC(CCN)C1
InChIInChI=1S/C18H32N2O/c1-7-18(21-6)15(4)13(2)14(3)16(5)20-11-9-17(12-20)8-10-19/h7,16-17H,1,8-12,19H2,2-6H3/b14-13+,18-15+
InChIKeyNRGYVEKHSWBBKH-UUVOMYAKSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine (CID 143623302) is 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine is C=C/C(OC)=C(C)\C(C)=C(/C)C(C)N1CCC(CCN)C1.
What is the InChIKey of 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine?
The InChIKey is NRGYVEKHSWBBKH-UUVOMYAKSA-N. The full InChI is InChI=1S/C18H32N2O/c1-7-18(21-6)15(4)13(2)14(3)16(5)20-11-9-17(12-20)8-10-19/h7,16-17H,1,8-12,19H2,2-6H3/b14-13+,18-15+.
What are the key properties of 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine?
2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine has a molecular weight of 292.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 143623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).