2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine

C12H23N — CID 170030905

IUPAC2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine
SMILESCC1CC(C(C)C)=C(C(C)C)CN1
InChIInChI=1S/C12H23N/c1-8(2)11-6-10(5)13-7-12(11)9(3)4/h8-10,13H,6-7H2,1-5H3
InChIKeyJHYQQZMLHAGYMC-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.98
Rot. Bonds2

About 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine

2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 170030905) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine
PubChem CID170030905
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine
SMILESCC1CC(C(C)C)=C(C(C)C)CN1
InChIInChI=1S/C12H23N/c1-8(2)11-6-10(5)13-7-12(11)9(3)4/h8-10,13H,6-7H2,1-5H3
InChIKeyJHYQQZMLHAGYMC-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine (CID 170030905) is 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine is CC1CC(C(C)C)=C(C(C)C)CN1.
What is the InChIKey of 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JHYQQZMLHAGYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-8(2)11-6-10(5)13-7-12(11)9(3)4/h8-10,13H,6-7H2,1-5H3.
What are the key properties of 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine?
2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 181.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-di(propan-2-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 170030905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).