4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine

C24H28BNO3 — CID 68756793

IUPAC4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine
SMILESCC1(C)COB(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)OC1
InChIInChI=1S/C24H28BNO3/c1-24(2)18-28-25(29-19-24)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)17-26-13-15-27-16-14-26/h5-12H,13-19H2,1-2H3
InChIKeyNGRPECUBYHTXNU-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.69
Rot. Bonds3

About 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine

4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine (PubChem CID 68756793) has the molecular formula C24H28BNO3 and a molecular weight of 389.30 g/mol. Its IUPAC name is 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine
PubChem CID68756793
Molecular FormulaC24H28BNO3
Molecular Weight389.30 g/mol
Exact Mass389.22
IUPAC Name4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine
SMILESCC1(C)COB(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)OC1
InChIInChI=1S/C24H28BNO3/c1-24(2)18-28-25(29-19-24)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)17-26-13-15-27-16-14-26/h5-12H,13-19H2,1-2H3
InChIKeyNGRPECUBYHTXNU-UHFFFAOYSA-N
XLogP2.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine
CID 170863290
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
CID 59747487
1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
CID 86698592
4-[[4-(2,2-dimethylpropyl)phenyl]methyl]morpholine
CID 59743834
4-(morpholin-4-ylmethyl)-N-propan-2-ylaniline
CID 28716282
N-[1-(1-methylcyclopropyl)ethyl]-4-(morpholin-4-ylmethyl)aniline
CID 43363279
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine
CID 143915957
2-[4-(morpholin-4-ylmethyl)phenyl]propan-2-amine
CID 82026958
2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylic acid
CID 91341400
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine (CID 68756793) is 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine is CC1(C)COB(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)OC1.
What is the InChIKey of 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine?
The InChIKey is NGRPECUBYHTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BNO3/c1-24(2)18-28-25(29-19-24)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)17-26-13-15-27-16-14-26/h5-12H,13-19H2,1-2H3.
What are the key properties of 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine?
4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine has a molecular weight of 389.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine is sourced from PubChem (CID 68756793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).