4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride

C9H18ClN — CID 71757335

IUPAC4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCC(C)(C)C1=CCNCC1.Cl
InChIInChI=1S/C9H17N.ClH/c1-9(2,3)8-4-6-10-7-5-8;/h4,10H,5-7H2,1-3H3;1H
InChIKeyRAIMUAUDUJPOKM-UHFFFAOYSA-N
MW175.70 g/mol
LogP2.37
Rot. Bonds

About 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride

4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride (PubChem CID 71757335) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride
PubChem CID71757335
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCC(C)(C)C1=CCNCC1.Cl
InChIInChI=1S/C9H17N.ClH/c1-9(2,3)8-4-6-10-7-5-8;/h4,10H,5-7H2,1-3H3;1H
InChIKeyRAIMUAUDUJPOKM-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.37
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-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride?
The IUPAC name of 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride (CID 71757335) is 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride?
The canonical SMILES for 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride is CC(C)(C)C1=CCNCC1.Cl.
What is the InChIKey of 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride?
The InChIKey is RAIMUAUDUJPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.ClH/c1-9(2,3)8-4-6-10-7-5-8;/h4,10H,5-7H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride?
4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride has a molecular weight of 175.70 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2,3,6-tetrahydropyridine;hydrochloride is sourced from PubChem (CID 71757335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).