3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine

C13H17N — CID 135165373

IUPAC3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine
SMILESCC#Cc1cc(C)nc(C(C)C)c1C
InChIInChI=1S/C13H17N/c1-6-7-12-8-10(4)14-13(9(2)3)11(12)5/h8-9H,1-5H3
InChIKeyOJYMYCXMCCNZAM-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.19
Rot. Bonds1

About 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine

3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine (PubChem CID 135165373) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine.

Molecular Properties

Compound Name3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine
PubChem CID135165373
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine
SMILESCC#Cc1cc(C)nc(C(C)C)c1C
InChIInChI=1S/C13H17N/c1-6-7-12-8-10(4)14-13(9(2)3)11(12)5/h8-9H,1-5H3
InChIKeyOJYMYCXMCCNZAM-UHFFFAOYSA-N
XLogP3.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine?
The IUPAC name of 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine (CID 135165373) is 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine.
What is the SMILES notation for 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine?
The canonical SMILES for 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine is CC#Cc1cc(C)nc(C(C)C)c1C.
What is the InChIKey of 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine?
The InChIKey is OJYMYCXMCCNZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-6-7-12-8-10(4)14-13(9(2)3)11(12)5/h8-9H,1-5H3.
What are the key properties of 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine?
3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine has a molecular weight of 187.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-propan-2-yl-4-prop-1-ynylpyridine is sourced from PubChem (CID 135165373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).