1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline

C18H28BNO2 — CID 142617795

IUPAC1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline
SMILESCC(C)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C18H28BNO2/c1-13(2)20-11-7-8-14-12-15(9-10-16(14)20)19-21-17(3,4)18(5,6)22-19/h9-10,12-13H,7-8,11H2,1-6H3
InChIKeyBDVHXWYBQJORCW-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.15
Rot. Bonds2

About 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline

1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline (PubChem CID 142617795) has the molecular formula C18H28BNO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline
PubChem CID142617795
Molecular FormulaC18H28BNO2
Molecular Weight301.24 g/mol
Exact Mass301.22
IUPAC Name1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline
SMILESCC(C)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C18H28BNO2/c1-13(2)20-11-7-8-14-12-15(9-10-16(14)20)19-21-17(3,4)18(5,6)22-19/h9-10,12-13H,7-8,11H2,1-6H3
InChIKeyBDVHXWYBQJORCW-UHFFFAOYSA-N
XLogP3.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 154668194
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 123371401
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131270405
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036
1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
CID 175633849
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609170
7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 145368772
1-propan-2-yl-6-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 177122967

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline (CID 142617795) is 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline is CC(C)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline?
The InChIKey is BDVHXWYBQJORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO2/c1-13(2)20-11-7-8-14-12-15(9-10-16(14)20)19-21-17(3,4)18(5,6)22-19/h9-10,12-13H,7-8,11H2,1-6H3.
What are the key properties of 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline?
1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline has a molecular weight of 301.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 142617795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).