3-tert-butyl-1,4-dihydropyridine

C9H15N — CID 55300363

IUPAC3-tert-butyl-1,4-dihydropyridine
SMILESCC(C)(C)C1=CNC=CC1
InChIInChI=1S/C9H15N/c1-9(2,3)8-5-4-6-10-7-8/h4,6-7,10H,5H2,1-3H3
InChIKeyVOHLDFIRQFPNRN-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.42
Rot. Bonds

About 3-tert-butyl-1,4-dihydropyridine

3-tert-butyl-1,4-dihydropyridine (PubChem CID 55300363) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-tert-butyl-1,4-dihydropyridine.

Molecular Properties

Compound Name3-tert-butyl-1,4-dihydropyridine
PubChem CID55300363
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-tert-butyl-1,4-dihydropyridine
SMILESCC(C)(C)C1=CNC=CC1
InChIInChI=1S/C9H15N/c1-9(2,3)8-5-4-6-10-7-8/h4,6-7,10H,5H2,1-3H3
InChIKeyVOHLDFIRQFPNRN-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methyl-1,4-dihydropyridine
CID 10103121
3-Ethyl-1,4-dihydropyridine
CID 15068622
3,4-Dimethyl-1,4-dihydropyridine
CID 18467184
3,3-dimethyl-2,4-dihydro-1H-pyridine
CID 20355840
4-Propyl-1,4-dihydropyridine
CID 20549684
7-Azaspiro[3.5]nona-5,8-diene
CID 21954286
3-Butyl-1,4-dihydropyridine
CID 24977872
4-Tert-butyl-1,4-dihydropyridine
CID 55300217
3-Propan-2-yl-1,4-dihydropyridine
CID 55300219
3,3-di(propan-2-yl)-2,4-dihydro-1H-pyridine
CID 58055997
4-Methylidene-5-propan-2-yl-1,2-dihydropyridin-2-ide;uranium
CID 58283640
3-tert-butyl-1-methyl-4H-pyridine
CID 58596487

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,4-dihydropyridine?
The IUPAC name of 3-tert-butyl-1,4-dihydropyridine (CID 55300363) is 3-tert-butyl-1,4-dihydropyridine.
What is the SMILES notation for 3-tert-butyl-1,4-dihydropyridine?
The canonical SMILES for 3-tert-butyl-1,4-dihydropyridine is CC(C)(C)C1=CNC=CC1.
What is the InChIKey of 3-tert-butyl-1,4-dihydropyridine?
The InChIKey is VOHLDFIRQFPNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-9(2,3)8-5-4-6-10-7-8/h4,6-7,10H,5H2,1-3H3.
What are the key properties of 3-tert-butyl-1,4-dihydropyridine?
3-tert-butyl-1,4-dihydropyridine has a molecular weight of 137.23 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,4-dihydropyridine is sourced from PubChem (CID 55300363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).