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

C19H29BClNO4 — CID 162377331

IUPAC4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
SMILESCC1(C)OB(c2cccc(OCCCN3CCOCC3)c2Cl)OC1(C)C
InChIInChI=1S/C19H29BClNO4/c1-18(2)19(3,4)26-20(25-18)15-7-5-8-16(17(15)21)24-12-6-9-22-10-13-23-14-11-22/h5,7-8H,6,9-14H2,1-4H3
InChIKeyMPNFMBVNEKXBBG-UHFFFAOYSA-N
MW381.71 g/mol
LogP2.74
Rot. Bonds6

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

4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine (PubChem CID 162377331) has the molecular formula C19H29BClNO4 and a molecular weight of 381.71 g/mol. Its IUPAC name is 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
PubChem CID162377331
Molecular FormulaC19H29BClNO4
Molecular Weight381.71 g/mol
Exact Mass381.19
IUPAC Name4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
SMILESCC1(C)OB(c2cccc(OCCCN3CCOCC3)c2Cl)OC1(C)C
InChIInChI=1S/C19H29BClNO4/c1-18(2)19(3,4)26-20(25-18)15-7-5-8-16(17(15)21)24-12-6-9-22-10-13-23-14-11-22/h5,7-8H,6,9-14H2,1-4H3
InChIKeyMPNFMBVNEKXBBG-UHFFFAOYSA-N
XLogP2.74
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.71
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine (CID 162377331) is 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine is CC1(C)OB(c2cccc(OCCCN3CCOCC3)c2Cl)OC1(C)C.
What is the InChIKey of 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The InChIKey is MPNFMBVNEKXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BClNO4/c1-18(2)19(3,4)26-20(25-18)15-7-5-8-16(17(15)21)24-12-6-9-22-10-13-23-14-11-22/h5,7-8H,6,9-14H2,1-4H3.
What are the key properties of 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine has a molecular weight of 381.71 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine is sourced from PubChem (CID 162377331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).