2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine

C12H21N — CID 156522380

IUPAC2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine
SMILESCC(C)C1CC=CN=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-9(2)10-7-6-8-13-11(10)12(3,4)5/h6,8-10H,7H2,1-5H3
InChIKeyOQVWMYZOQDPZCU-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.66
Rot. Bonds1

About 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine

2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine (PubChem CID 156522380) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine.

Molecular Properties

Compound Name2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine
PubChem CID156522380
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine
SMILESCC(C)C1CC=CN=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-9(2)10-7-6-8-13-11(10)12(3,4)5/h6,8-10H,7H2,1-5H3
InChIKeyOQVWMYZOQDPZCU-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine?
The IUPAC name of 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine (CID 156522380) is 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine.
What is the SMILES notation for 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine?
The canonical SMILES for 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine is CC(C)C1CC=CN=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine?
The InChIKey is OQVWMYZOQDPZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)10-7-6-8-13-11(10)12(3,4)5/h6,8-10H,7H2,1-5H3.
What are the key properties of 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine?
2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine has a molecular weight of 179.31 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-propan-2-yl-3,4-dihydropyridine is sourced from PubChem (CID 156522380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).