3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine

C19H32BNO4 — CID 71755722

IUPAC3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
SMILESCOCCCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H32BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-10-17(11-9-16)23-15-13-21(5)12-7-14-22-6/h8-11H,7,12-15H2,1-6H3
InChIKeyZZAKCBUXPMILGG-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.33
Rot. Bonds9

About 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine

3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine (PubChem CID 71755722) has the molecular formula C19H32BNO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
PubChem CID71755722
Molecular FormulaC19H32BNO4
Molecular Weight349.28 g/mol
Exact Mass349.24
IUPAC Name3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
SMILESCOCCCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H32BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-10-17(11-9-16)23-15-13-21(5)12-7-14-22-6/h8-11H,7,12-15H2,1-6H3
InChIKeyZZAKCBUXPMILGG-UHFFFAOYSA-N
XLogP2.33
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.33
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 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine (CID 71755722) is 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine is COCCCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
The InChIKey is ZZAKCBUXPMILGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-10-17(11-9-16)23-15-13-21(5)12-7-14-22-6/h8-11H,7,12-15H2,1-6H3.
What are the key properties of 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine has a molecular weight of 349.28 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine is sourced from PubChem (CID 71755722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).