4-hexa-2,4-dien-3-yl-1-methylpiperidine

C12H21N — CID 123360017

IUPAC4-hexa-2,4-dien-3-yl-1-methylpiperidine
SMILESCC=CC(=CC)C1CCN(C)CC1
InChIInChI=1S/C12H21N/c1-4-6-11(5-2)12-7-9-13(3)10-8-12/h4-6,12H,7-10H2,1-3H3
InChIKeyFRXGIGFHCSJOAS-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.85
Rot. Bonds2

About 4-hexa-2,4-dien-3-yl-1-methylpiperidine

4-hexa-2,4-dien-3-yl-1-methylpiperidine (PubChem CID 123360017) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-hexa-2,4-dien-3-yl-1-methylpiperidine.

Molecular Properties

Compound Name4-hexa-2,4-dien-3-yl-1-methylpiperidine
PubChem CID123360017
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-hexa-2,4-dien-3-yl-1-methylpiperidine
SMILESCC=CC(=CC)C1CCN(C)CC1
InChIInChI=1S/C12H21N/c1-4-6-11(5-2)12-7-9-13(3)10-8-12/h4-6,12H,7-10H2,1-3H3
InChIKeyFRXGIGFHCSJOAS-UHFFFAOYSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12760939
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CID 3592771
1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium
CID 6152674
4-Cyclopenta-1,3-dien-1-yl-1-methylpiperidine
CID 12982244
1-(3,7-Dimethylocta-2,6-dien-1-yl)piperidine
CID 53765235
2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 68536267
n-Allyltetrahydroisoquinoline
CID 69120546
2-Ethyltetrahydroisoquinoline
CID 129739616
1-[(2,6-Difluorocyclohexa-2,4-dien-1-yl)methyl]piperidine
CID 66807098
1-[2-(1-Fluorocyclohexa-2,4-dien-1-yl)ethyl]-4-methylidenepiperidine
CID 69593663
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928

Frequently Asked Questions

What is the IUPAC name of 4-hexa-2,4-dien-3-yl-1-methylpiperidine?
The IUPAC name of 4-hexa-2,4-dien-3-yl-1-methylpiperidine (CID 123360017) is 4-hexa-2,4-dien-3-yl-1-methylpiperidine.
What is the SMILES notation for 4-hexa-2,4-dien-3-yl-1-methylpiperidine?
The canonical SMILES for 4-hexa-2,4-dien-3-yl-1-methylpiperidine is CC=CC(=CC)C1CCN(C)CC1.
What is the InChIKey of 4-hexa-2,4-dien-3-yl-1-methylpiperidine?
The InChIKey is FRXGIGFHCSJOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-6-11(5-2)12-7-9-13(3)10-8-12/h4-6,12H,7-10H2,1-3H3.
What are the key properties of 4-hexa-2,4-dien-3-yl-1-methylpiperidine?
4-hexa-2,4-dien-3-yl-1-methylpiperidine has a molecular weight of 179.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexa-2,4-dien-3-yl-1-methylpiperidine is sourced from PubChem (CID 123360017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).