[2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid

C12H20BNO2 — CID 154007108

IUPAC[2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid
SMILESCC(C)c1ccc(CN(C)C)c(B(O)O)c1
InChIInChI=1S/C12H20BNO2/c1-9(2)10-5-6-11(8-14(3)4)12(7-10)13(15)16/h5-7,9,15-16H,8H2,1-4H3
InChIKeyZWOPSIJOCGNHKD-UHFFFAOYSA-N
MW221.11 g/mol
LogP0.55
Rot. Bonds4

About [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid

[2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid (PubChem CID 154007108) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid
PubChem CID154007108
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name[2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid
SMILESCC(C)c1ccc(CN(C)C)c(B(O)O)c1
InChIInChI=1S/C12H20BNO2/c1-9(2)10-5-6-11(8-14(3)4)12(7-10)13(15)16/h5-7,9,15-16H,8H2,1-4H3
InChIKeyZWOPSIJOCGNHKD-UHFFFAOYSA-N
XLogP0.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid?
The IUPAC name of [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid (CID 154007108) is [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid.
What is the SMILES notation for [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid?
The canonical SMILES for [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid is CC(C)c1ccc(CN(C)C)c(B(O)O)c1.
What is the InChIKey of [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid?
The InChIKey is ZWOPSIJOCGNHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO2/c1-9(2)10-5-6-11(8-14(3)4)12(7-10)13(15)16/h5-7,9,15-16H,8H2,1-4H3.
What are the key properties of [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid?
[2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid has a molecular weight of 221.11 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-5-propan-2-ylphenyl]boronic acid is sourced from PubChem (CID 154007108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).