3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine

C17H25BClNO3 — CID 171499390

IUPAC3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine
SMILESCC1(c2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2)COCCN1
InChIInChI=1S/C17H25BClNO3/c1-15(2)16(3,4)23-18(22-15)13-8-12(9-14(19)10-13)17(5)11-21-7-6-20-17/h8-10,20H,6-7,11H2,1-5H3
InChIKeyZSSNRVXUUYDMMH-UHFFFAOYSA-N
MW337.66 g/mol
LogP2.47
Rot. Bonds2

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

3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine (PubChem CID 171499390) has the molecular formula C17H25BClNO3 and a molecular weight of 337.66 g/mol. Its IUPAC name is 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine.

Molecular Properties

Compound Name3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine
PubChem CID171499390
Molecular FormulaC17H25BClNO3
Molecular Weight337.66 g/mol
Exact Mass337.16
IUPAC Name3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine
SMILESCC1(c2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2)COCCN1
InChIInChI=1S/C17H25BClNO3/c1-15(2)16(3,4)23-18(22-15)13-8-12(9-14(19)10-13)17(5)11-21-7-6-20-17/h8-10,20H,6-7,11H2,1-5H3
InChIKeyZSSNRVXUUYDMMH-UHFFFAOYSA-N
XLogP2.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3,4-difluorophenyl)-3-methylmorpholine
CID 96905346
2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70300773
(3R)-3-(3-bromophenyl)-3-methylmorpholine
CID 96926768
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
CID 138039598
8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 56776716
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
2-(3-chloro-5-methylphenyl)-2-methylpyrrolidine
CID 117299720
2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione
CID 175633583

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine?
The IUPAC name of 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine (CID 171499390) is 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine.
What is the SMILES notation for 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine?
The canonical SMILES for 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine is CC1(c2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2)COCCN1.
What is the InChIKey of 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine?
The InChIKey is ZSSNRVXUUYDMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BClNO3/c1-15(2)16(3,4)23-18(22-15)13-8-12(9-14(19)10-13)17(5)11-21-7-6-20-17/h8-10,20H,6-7,11H2,1-5H3.
What are the key properties of 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine?
3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine has a molecular weight of 337.66 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine is sourced from PubChem (CID 171499390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).