4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine

C11H21N — CID 54280505

IUPAC4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)(C)CCC1=CCNCC1
InChIInChI=1S/C11H21N/c1-11(2,3)7-4-10-5-8-12-9-6-10/h5,12H,4,6-9H2,1-3H3
InChIKeyDDIWKROODDDPHY-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.73
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine

4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine (PubChem CID 54280505) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine
PubChem CID54280505
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)(C)CCC1=CCNCC1
InChIInChI=1S/C11H21N/c1-11(2,3)7-4-10-5-8-12-9-6-10/h5,12H,4,6-9H2,1-3H3
InChIKeyDDIWKROODDDPHY-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.73
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 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine (CID 54280505) is 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine is CC(C)(C)CCC1=CCNCC1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is DDIWKROODDDPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-11(2,3)7-4-10-5-8-12-9-6-10/h5,12H,4,6-9H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine?
4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 167.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 54280505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).