N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine

C21H23FN2 — CID 143621444

IUPACN-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine
SMILESC=C/C(=C\C)c1ccc(C(=C)C)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C21H23FN2/c1-5-17(6-2)20-11-10-19(15(3)4)21(24-20)23-13-12-16-8-7-9-18(22)14-16/h5-11,14H,1,3,12-13H2,2,4H3,(H,23,24)/b17-6+
InChIKeyGIIUIXIWOGWOID-UBKPWBPPSA-N
MW322.43 g/mol
LogP5.50
Rot. Bonds7

About N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine

N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine (PubChem CID 143621444) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine
PubChem CID143621444
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine
SMILESC=C/C(=C\C)c1ccc(C(=C)C)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C21H23FN2/c1-5-17(6-2)20-11-10-19(15(3)4)21(24-20)23-13-12-16-8-7-9-18(22)14-16/h5-11,14H,1,3,12-13H2,2,4H3,(H,23,24)/b17-6+
InChIKeyGIIUIXIWOGWOID-UBKPWBPPSA-N
XLogP5.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine (CID 143621444) is N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine is C=C/C(=C\C)c1ccc(C(=C)C)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine?
The InChIKey is GIIUIXIWOGWOID-UBKPWBPPSA-N. The full InChI is InChI=1S/C21H23FN2/c1-5-17(6-2)20-11-10-19(15(3)4)21(24-20)23-13-12-16-8-7-9-18(22)14-16/h5-11,14H,1,3,12-13H2,2,4H3,(H,23,24)/b17-6+.
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine?
N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine has a molecular weight of 322.43 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine is sourced from PubChem (CID 143621444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).