[4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine

C13H24N2O — CID 88582833

IUPAC[4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine
SMILESC=C/C=C(\CC)C1(OC)CCN(CN)CC1
InChIInChI=1S/C13H24N2O/c1-4-6-12(5-2)13(16-3)7-9-15(11-14)10-8-13/h4,6H,1,5,7-11,14H2,2-3H3/b12-6+
InChIKeyMLOIIKNJRMNYDF-WUXMJOGZSA-N
MW224.35 g/mol
LogP1.91
Rot. Bonds5

About [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine

[4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine (PubChem CID 88582833) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine.

Molecular Properties

Compound Name[4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine
PubChem CID88582833
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name[4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine
SMILESC=C/C=C(\CC)C1(OC)CCN(CN)CC1
InChIInChI=1S/C13H24N2O/c1-4-6-12(5-2)13(16-3)7-9-15(11-14)10-8-13/h4,6H,1,5,7-11,14H2,2-3H3/b12-6+
InChIKeyMLOIIKNJRMNYDF-WUXMJOGZSA-N
XLogP1.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine?
The IUPAC name of [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine (CID 88582833) is [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine.
What is the SMILES notation for [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine?
The canonical SMILES for [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine is C=C/C=C(\CC)C1(OC)CCN(CN)CC1.
What is the InChIKey of [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine?
The InChIKey is MLOIIKNJRMNYDF-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-6-12(5-2)13(16-3)7-9-15(11-14)10-8-13/h4,6H,1,5,7-11,14H2,2-3H3/b12-6+.
What are the key properties of [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine?
[4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine has a molecular weight of 224.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-hexa-3,5-dien-3-yl]-4-methoxypiperidin-1-yl]methanamine is sourced from PubChem (CID 88582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).