[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid

C13H23BN2O3 — CID 63699064

IUPAC[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CN(C)CCN(C)C
InChIInChI=1S/C13H23BN2O3/c1-15(2)7-8-16(3)10-11-9-12(14(17)18)5-6-13(11)19-4/h5-6,9,17-18H,7-8,10H2,1-4H3
InChIKeyITEGEVKUGLGKQW-UHFFFAOYSA-N
MW266.15 g/mol
LogP-0.63
Rot. Bonds7

About [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid

[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid (PubChem CID 63699064) has the molecular formula C13H23BN2O3 and a molecular weight of 266.15 g/mol. Its IUPAC name is [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid
PubChem CID63699064
Molecular FormulaC13H23BN2O3
Molecular Weight266.15 g/mol
Exact Mass266.18
IUPAC Name[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CN(C)CCN(C)C
InChIInChI=1S/C13H23BN2O3/c1-15(2)7-8-16(3)10-11-9-12(14(17)18)5-6-13(11)19-4/h5-6,9,17-18H,7-8,10H2,1-4H3
InChIKeyITEGEVKUGLGKQW-UHFFFAOYSA-N
XLogP-0.63
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid (CID 63699064) is [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)cc1CN(C)CCN(C)C.
What is the InChIKey of [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is ITEGEVKUGLGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O3/c1-15(2)7-8-16(3)10-11-9-12(14(17)18)5-6-13(11)19-4/h5-6,9,17-18H,7-8,10H2,1-4H3.
What are the key properties of [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid?
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 266.15 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 63699064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).