N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine

C20H33FN2 — CID 166894940

IUPACN-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
SMILESC=C/C(F)=C\C1=C(C)N(C)C(C)C(C(=C)NC(CC)C(C)C)C1
InChIInChI=1S/C20H33FN2/c1-9-18(21)11-17-12-19(16(7)23(8)15(17)6)14(5)22-20(10-2)13(3)4/h9,11,13,16,19-20,22H,1,5,10,12H2,2-4,6-8H3/b18-11+
InChIKeyHMQVPPQQQYRXGA-WOJGMQOQSA-N
MW320.50 g/mol
LogP5.18
Rot. Bonds7

About N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine

N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine (PubChem CID 166894940) has the molecular formula C20H33FN2 and a molecular weight of 320.50 g/mol. Its IUPAC name is N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine.

Molecular Properties

Compound NameN-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
PubChem CID166894940
Molecular FormulaC20H33FN2
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC NameN-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
SMILESC=C/C(F)=C\C1=C(C)N(C)C(C)C(C(=C)NC(CC)C(C)C)C1
InChIInChI=1S/C20H33FN2/c1-9-18(21)11-17-12-19(16(7)23(8)15(17)6)14(5)22-20(10-2)13(3)4/h9,11,13,16,19-20,22H,1,5,10,12H2,2-4,6-8H3/b18-11+
InChIKeyHMQVPPQQQYRXGA-WOJGMQOQSA-N
XLogP5.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.18
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-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine?
The IUPAC name of N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine (CID 166894940) is N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine.
What is the SMILES notation for N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine?
The canonical SMILES for N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine is C=C/C(F)=C\C1=C(C)N(C)C(C)C(C(=C)NC(CC)C(C)C)C1.
What is the InChIKey of N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine?
The InChIKey is HMQVPPQQQYRXGA-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H33FN2/c1-9-18(21)11-17-12-19(16(7)23(8)15(17)6)14(5)22-20(10-2)13(3)4/h9,11,13,16,19-20,22H,1,5,10,12H2,2-4,6-8H3/b18-11+.
What are the key properties of N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine?
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine has a molecular weight of 320.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine is sourced from PubChem (CID 166894940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).