6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine

C12H21N — CID 20752812

IUPAC6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine
SMILESC/C=C/C1CCCN=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-7-10-8-6-9-13-11(10)12(2,3)4/h5,7,10H,6,8-9H2,1-4H3/b7-5+
InChIKeyAFXPVRROZWTTLU-FNORWQNLSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds1

About 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine

6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine (PubChem CID 20752812) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine
PubChem CID20752812
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine
SMILESC/C=C/C1CCCN=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-7-10-8-6-9-13-11(10)12(2,3)4/h5,7,10H,6,8-9H2,1-4H3/b7-5+
InChIKeyAFXPVRROZWTTLU-FNORWQNLSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-(3,5,5-trimethyl-cyclohex-2-enylidene)-amine
CID 11205971
3,5,5-trimethyl-N-(2-methylpropyl)cyclohex-2-en-1-imine
CID 70516911
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
1-Methyl-2-azaspiro[5.5]undeca-1,9-diene
CID 154719804
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
(1Z)-3,5,5-Trimethyl-N-(prop-2-en-1-yl)cyclohex-2-en-1-imine
CID 238062
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
6,6-dimethyl-3,4,4a,5-tetrahydro-2H-quinoline
CID 13272643
(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene
CID 22816624
6-Cyclohept-4-en-1-yl-2,3,4,5-tetrahydropyridine
CID 53724743

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine?
The IUPAC name of 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine (CID 20752812) is 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine is C/C=C/C1CCCN=C1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine?
The InChIKey is AFXPVRROZWTTLU-FNORWQNLSA-N. The full InChI is InChI=1S/C12H21N/c1-5-7-10-8-6-9-13-11(10)12(2,3)4/h5,7,10H,6,8-9H2,1-4H3/b7-5+.
What are the key properties of 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine?
6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine has a molecular weight of 179.31 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 20752812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).