(3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine

C20H33FN2 — CID 155002126

IUPAC(3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine
SMILESC=C(NC(C)C(C)(C)F)/C(C)=C/C=C(\C(=C)C)N1CCC(C)C1
InChIInChI=1S/C20H33FN2/c1-14(2)19(23-12-11-15(3)13-23)10-9-16(4)17(5)22-18(6)20(7,8)21/h9-10,15,18,22H,1,5,11-13H2,2-4,6-8H3/b16-9+,19-10+
InChIKeyKPOAHLWUCQZMMD-JGAKURLYSA-N
MW320.50 g/mol
LogP4.97
Rot. Bonds7

About (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine

(3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine (PubChem CID 155002126) has the molecular formula C20H33FN2 and a molecular weight of 320.50 g/mol. Its IUPAC name is (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine.

Molecular Properties

Compound Name(3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine
PubChem CID155002126
Molecular FormulaC20H33FN2
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name(3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine
SMILESC=C(NC(C)C(C)(C)F)/C(C)=C/C=C(\C(=C)C)N1CCC(C)C1
InChIInChI=1S/C20H33FN2/c1-14(2)19(23-12-11-15(3)13-23)10-9-16(4)17(5)22-18(6)20(7,8)21/h9-10,15,18,22H,1,5,11-13H2,2-4,6-8H3/b16-9+,19-10+
InChIKeyKPOAHLWUCQZMMD-JGAKURLYSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.97
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 (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine?
The IUPAC name of (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine (CID 155002126) is (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine.
What is the SMILES notation for (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine?
The canonical SMILES for (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine is C=C(NC(C)C(C)(C)F)/C(C)=C/C=C(\C(=C)C)N1CCC(C)C1.
What is the InChIKey of (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine?
The InChIKey is KPOAHLWUCQZMMD-JGAKURLYSA-N. The full InChI is InChI=1S/C20H33FN2/c1-14(2)19(23-12-11-15(3)13-23)10-9-16(4)17(5)22-18(6)20(7,8)21/h9-10,15,18,22H,1,5,11-13H2,2-4,6-8H3/b16-9+,19-10+.
What are the key properties of (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine?
(3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine has a molecular weight of 320.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(3-fluoro-3-methylbutan-2-yl)-3,7-dimethyl-6-(3-methylpyrrolidin-1-yl)octa-1,3,5,7-tetraen-2-amine is sourced from PubChem (CID 155002126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).