4-heptan-3-yl-1,2,3,6-tetrahydropyridine

C12H23N — CID 170315466

IUPAC4-heptan-3-yl-1,2,3,6-tetrahydropyridine
SMILESCCCCC(CC)C1=CCNCC1
InChIInChI=1S/C12H23N/c1-3-5-6-11(4-2)12-7-9-13-10-8-12/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyVRNCNZLPWUVWOJ-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.12
Rot. Bonds5

About 4-heptan-3-yl-1,2,3,6-tetrahydropyridine

4-heptan-3-yl-1,2,3,6-tetrahydropyridine (PubChem CID 170315466) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 4-heptan-3-yl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-heptan-3-yl-1,2,3,6-tetrahydropyridine
PubChem CID170315466
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name4-heptan-3-yl-1,2,3,6-tetrahydropyridine
SMILESCCCCC(CC)C1=CCNCC1
InChIInChI=1S/C12H23N/c1-3-5-6-11(4-2)12-7-9-13-10-8-12/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyVRNCNZLPWUVWOJ-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.12
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-heptan-3-yl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-heptan-3-yl-1,2,3,6-tetrahydropyridine (CID 170315466) is 4-heptan-3-yl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-heptan-3-yl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-heptan-3-yl-1,2,3,6-tetrahydropyridine is CCCCC(CC)C1=CCNCC1.
What is the InChIKey of 4-heptan-3-yl-1,2,3,6-tetrahydropyridine?
The InChIKey is VRNCNZLPWUVWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-3-5-6-11(4-2)12-7-9-13-10-8-12/h7,11,13H,3-6,8-10H2,1-2H3.
What are the key properties of 4-heptan-3-yl-1,2,3,6-tetrahydropyridine?
4-heptan-3-yl-1,2,3,6-tetrahydropyridine has a molecular weight of 181.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-3-yl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 170315466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).