1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one

C14H25NO — CID 115776461

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO/c1-13(2,3)11-7-9-15(10-8-11)12(16)14(4,5)6/h7H,8-10H2,1-6H3
InChIKeyKDLJUYQHATYNIU-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.24
Rot. Bonds

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 115776461) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one
PubChem CID115776461
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO/c1-13(2,3)11-7-9-15(10-8-11)12(16)14(4,5)6/h7H,8-10H2,1-6H3
InChIKeyKDLJUYQHATYNIU-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one (CID 115776461) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is KDLJUYQHATYNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-13(2,3)11-7-9-15(10-8-11)12(16)14(4,5)6/h7H,8-10H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 223.36 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 115776461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).