(3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine

C20H36N2 — CID 170010170

IUPAC(3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine
SMILESC=C/C=C\C(=C(\C)C(C)NCCC)C1(C)CNCCC1(C)C
InChIInChI=1S/C20H36N2/c1-8-10-11-18(16(3)17(4)22-13-9-2)20(7)15-21-14-12-19(20,5)6/h8,10-11,17,21-22H,1,9,12-15H2,2-7H3/b11-10-,18-16+
InChIKeyJJDOQXYMBUZBQJ-JARQXYAPSA-N
MW304.52 g/mol
LogP4.46
Rot. Bonds7

About (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine

(3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine (PubChem CID 170010170) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine
PubChem CID170010170
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name(3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine
SMILESC=C/C=C\C(=C(\C)C(C)NCCC)C1(C)CNCCC1(C)C
InChIInChI=1S/C20H36N2/c1-8-10-11-18(16(3)17(4)22-13-9-2)20(7)15-21-14-12-19(20,5)6/h8,10-11,17,21-22H,1,9,12-15H2,2-7H3/b11-10-,18-16+
InChIKeyJJDOQXYMBUZBQJ-JARQXYAPSA-N
XLogP4.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
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,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine?
The IUPAC name of (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine (CID 170010170) is (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine.
What is the SMILES notation for (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine?
The canonical SMILES for (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine is C=C/C=C\C(=C(\C)C(C)NCCC)C1(C)CNCCC1(C)C.
What is the InChIKey of (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine?
The InChIKey is JJDOQXYMBUZBQJ-JARQXYAPSA-N. The full InChI is InChI=1S/C20H36N2/c1-8-10-11-18(16(3)17(4)22-13-9-2)20(7)15-21-14-12-19(20,5)6/h8,10-11,17,21-22H,1,9,12-15H2,2-7H3/b11-10-,18-16+.
What are the key properties of (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine?
(3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine has a molecular weight of 304.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-methyl-N-propyl-4-(3,4,4-trimethylpiperidin-3-yl)octa-3,5,7-trien-2-amine is sourced from PubChem (CID 170010170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).