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

C17H26BNO3 — CID 166093297

IUPAC3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILESCC1COCCN1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BNO3/c1-13-12-20-11-10-19(13)15-8-6-14(7-9-15)18-21-16(2,3)17(4,5)22-18/h6-9,13H,10-12H2,1-5H3
InChIKeyCZDRJVSDQQSVBG-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.21
Rot. Bonds2

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

3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (PubChem CID 166093297) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.

Molecular Properties

Compound Name3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
PubChem CID166093297
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC Name3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILESCC1COCCN1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BNO3/c1-13-12-20-11-10-19(13)15-8-6-14(7-9-15)18-21-16(2,3)17(4,5)22-18/h6-9,13H,10-12H2,1-5H3
InChIKeyCZDRJVSDQQSVBG-UHFFFAOYSA-N
XLogP2.21
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092276
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
(2R)-2-methyl-4-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092554
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
3-methyl-4-(4-propan-2-ylphenyl)morpholine
CID 155453612
(3R)-3-methyl-4-(4-propan-2-ylphenyl)morpholine
CID 159859057
[4-(3-methylmorpholin-4-yl)phenyl]methanol
CID 43542363
(1R)-1-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]ethanamine
CID 93111746
N-methyl-1-[4-(3-methylmorpholin-4-yl)phenyl]methanamine
CID 43542433
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
N-[4-(3-methylmorpholin-4-yl)phenyl]acetamide
CID 110637361

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The IUPAC name of 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (CID 166093297) is 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.
What is the SMILES notation for 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The canonical SMILES for 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is CC1COCCN1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The InChIKey is CZDRJVSDQQSVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-13-12-20-11-10-19(13)15-8-6-14(7-9-15)18-21-16(2,3)17(4,5)22-18/h6-9,13H,10-12H2,1-5H3.
What are the key properties of 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine has a molecular weight of 303.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is sourced from PubChem (CID 166093297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).