1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine

C17H28BNO3 — CID 166092394

IUPAC1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(C)N(C)C
InChIInChI=1S/C17H28BNO3/c1-12(19(6)7)14-11-13(9-10-15(14)20-8)18-21-16(2,3)17(4,5)22-18/h9-12H,1-8H3
InChIKeyAHBVBFXLDQFEKT-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine

1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine (PubChem CID 166092394) has the molecular formula C17H28BNO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine
PubChem CID166092394
Molecular FormulaC17H28BNO3
Molecular Weight305.23 g/mol
Exact Mass305.22
IUPAC Name1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(C)N(C)C
InChIInChI=1S/C17H28BNO3/c1-12(19(6)7)14-11-13(9-10-15(14)20-8)18-21-16(2,3)17(4,5)22-18/h9-12H,1-8H3
InChIKeyAHBVBFXLDQFEKT-UHFFFAOYSA-N
XLogP2.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.62
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

2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 142623624
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
1-(5-fluoro-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914588
1-(5-ethyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914618
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-methoxy-N-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166624944
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249704

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine?
The IUPAC name of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine (CID 166092394) is 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(C)N(C)C.
What is the InChIKey of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine?
The InChIKey is AHBVBFXLDQFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO3/c1-12(19(6)7)14-11-13(9-10-15(14)20-8)18-21-16(2,3)17(4,5)22-18/h9-12H,1-8H3.
What are the key properties of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine?
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine has a molecular weight of 305.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 166092394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).