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

C18H29BClNO3 — CID 75487668

IUPAC4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride
SMILESCC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1.Cl
InChIInChI=1S/C18H28BNO3.ClH/c1-14(20-10-12-21-13-11-20)15-6-8-16(9-7-15)19-22-17(2,3)18(4,5)23-19;/h6-9,14H,10-13H2,1-5H3;1H
InChIKeyLJPAEWWOVCJFHW-UHFFFAOYSA-N
MW353.70 g/mol
LogP2.80
Rot. Bonds3

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

4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride (PubChem CID 75487668) has the molecular formula C18H29BClNO3 and a molecular weight of 353.70 g/mol. Its IUPAC name is 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride
PubChem CID75487668
Molecular FormulaC18H29BClNO3
Molecular Weight353.70 g/mol
Exact Mass353.19
IUPAC Name4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride
SMILESCC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1.Cl
InChIInChI=1S/C18H28BNO3.ClH/c1-14(20-10-12-21-13-11-20)15-6-8-16(9-7-15)19-22-17(2,3)18(4,5)23-19;/h6-9,14H,10-13H2,1-5H3;1H
InChIKeyLJPAEWWOVCJFHW-UHFFFAOYSA-N
XLogP2.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.70
LogP ≤ 52.80
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-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride?
The IUPAC name of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride (CID 75487668) is 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride?
The canonical SMILES for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride is CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1.Cl.
What is the InChIKey of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride?
The InChIKey is LJPAEWWOVCJFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3.ClH/c1-14(20-10-12-21-13-11-20)15-6-8-16(9-7-15)19-22-17(2,3)18(4,5)23-19;/h6-9,14H,10-13H2,1-5H3;1H.
What are the key properties of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride?
4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride has a molecular weight of 353.70 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine;hydrochloride is sourced from PubChem (CID 75487668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).