4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine

C19H30BNO3 — CID 3593015

IUPAC4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine
SMILESCC1(C)OB(c2ccc(CCCN3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-9-7-16(8-10-17)6-5-11-21-12-14-22-15-13-21/h7-10H,5-6,11-15H2,1-4H3
InChIKeySCJOIYSLULEOAM-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.25
Rot. Bonds5

About 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine

4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine (PubChem CID 3593015) has the molecular formula C19H30BNO3 and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine
PubChem CID3593015
Molecular FormulaC19H30BNO3
Molecular Weight331.26 g/mol
Exact Mass331.23
IUPAC Name4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine
SMILESCC1(C)OB(c2ccc(CCCN3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-9-7-16(8-10-17)6-5-11-21-12-14-22-15-13-21/h7-10H,5-6,11-15H2,1-4H3
InChIKeySCJOIYSLULEOAM-UHFFFAOYSA-N
XLogP2.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine?
The IUPAC name of 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine (CID 3593015) is 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine is CC1(C)OB(c2ccc(CCCN3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine?
The InChIKey is SCJOIYSLULEOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-9-7-16(8-10-17)6-5-11-21-12-14-22-15-13-21/h7-10H,5-6,11-15H2,1-4H3.
What are the key properties of 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine?
4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine has a molecular weight of 331.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine is sourced from PubChem (CID 3593015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).