[3-(aminomethyl)phenoxy]-phenylborinic acid

C13H14BNO2 — CID 151797541

IUPAC[3-(aminomethyl)phenoxy]-phenylborinic acid
SMILESNCc1cccc(OB(O)c2ccccc2)c1
InChIInChI=1S/C13H14BNO2/c15-10-11-5-4-8-13(9-11)17-14(16)12-6-2-1-3-7-12/h1-9,16H,10,15H2
InChIKeyRXXMVBAXXGQBAD-UHFFFAOYSA-N
MW227.07 g/mol
LogP0.91
Rot. Bonds4

About [3-(aminomethyl)phenoxy]-phenylborinic acid

[3-(aminomethyl)phenoxy]-phenylborinic acid (PubChem CID 151797541) has the molecular formula C13H14BNO2 and a molecular weight of 227.07 g/mol. Its IUPAC name is [3-(aminomethyl)phenoxy]-phenylborinic acid.

Molecular Properties

Compound Name[3-(aminomethyl)phenoxy]-phenylborinic acid
PubChem CID151797541
Molecular FormulaC13H14BNO2
Molecular Weight227.07 g/mol
Exact Mass227.11
IUPAC Name[3-(aminomethyl)phenoxy]-phenylborinic acid
SMILESNCc1cccc(OB(O)c2ccccc2)c1
InChIInChI=1S/C13H14BNO2/c15-10-11-5-4-8-13(9-11)17-14(16)12-6-2-1-3-7-12/h1-9,16H,10,15H2
InChIKeyRXXMVBAXXGQBAD-UHFFFAOYSA-N
XLogP0.91
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 50.91
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 [3-(aminomethyl)phenoxy]-phenylborinic acid?
The IUPAC name of [3-(aminomethyl)phenoxy]-phenylborinic acid (CID 151797541) is [3-(aminomethyl)phenoxy]-phenylborinic acid.
What is the SMILES notation for [3-(aminomethyl)phenoxy]-phenylborinic acid?
The canonical SMILES for [3-(aminomethyl)phenoxy]-phenylborinic acid is NCc1cccc(OB(O)c2ccccc2)c1.
What is the InChIKey of [3-(aminomethyl)phenoxy]-phenylborinic acid?
The InChIKey is RXXMVBAXXGQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO2/c15-10-11-5-4-8-13(9-11)17-14(16)12-6-2-1-3-7-12/h1-9,16H,10,15H2.
What are the key properties of [3-(aminomethyl)phenoxy]-phenylborinic acid?
[3-(aminomethyl)phenoxy]-phenylborinic acid has a molecular weight of 227.07 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenoxy]-phenylborinic acid is sourced from PubChem (CID 151797541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).