[3-(ethylaminomethyl)phenyl]boronic acid

C9H14BNO2 — CID 46785556

IUPAC[3-(ethylaminomethyl)phenyl]boronic acid
SMILESCCNCc1cccc(B(O)O)c1
InChIInChI=1S/C9H14BNO2/c1-2-11-7-8-4-3-5-9(6-8)10(12)13/h3-6,11-13H,2,7H2,1H3
InChIKeyOIBGVAYXVNBQIT-UHFFFAOYSA-N
MW179.03 g/mol
LogP-0.52
Rot. Bonds4

About [3-(ethylaminomethyl)phenyl]boronic acid

[3-(ethylaminomethyl)phenyl]boronic acid (PubChem CID 46785556) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is [3-(ethylaminomethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(ethylaminomethyl)phenyl]boronic acid
PubChem CID46785556
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name[3-(ethylaminomethyl)phenyl]boronic acid
SMILESCCNCc1cccc(B(O)O)c1
InChIInChI=1S/C9H14BNO2/c1-2-11-7-8-4-3-5-9(6-8)10(12)13/h3-6,11-13H,2,7H2,1H3
InChIKeyOIBGVAYXVNBQIT-UHFFFAOYSA-N
XLogP-0.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
3-(ethylaminomethyl)benzaldehyde
CID 90105279
[3-(ethylaminomethyl)phenyl] hypochlorite
CID 163518139
3-[[2-(ethylamino)ethylamino]methyl]phenol
CID 83962894
N-[(3-nitrosophenyl)methyl]ethanamine
CID 89069550
N-[[3-(diethylaminomethyl)phenyl]methyl]ethanamine
CID 46785465
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
N-benzylethanamine;tris(yttrium)
CID 158198357

Frequently Asked Questions

What is the IUPAC name of [3-(ethylaminomethyl)phenyl]boronic acid?
The IUPAC name of [3-(ethylaminomethyl)phenyl]boronic acid (CID 46785556) is [3-(ethylaminomethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(ethylaminomethyl)phenyl]boronic acid?
The canonical SMILES for [3-(ethylaminomethyl)phenyl]boronic acid is CCNCc1cccc(B(O)O)c1.
What is the InChIKey of [3-(ethylaminomethyl)phenyl]boronic acid?
The InChIKey is OIBGVAYXVNBQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO2/c1-2-11-7-8-4-3-5-9(6-8)10(12)13/h3-6,11-13H,2,7H2,1H3.
What are the key properties of [3-(ethylaminomethyl)phenyl]boronic acid?
[3-(ethylaminomethyl)phenyl]boronic acid has a molecular weight of 179.03 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylaminomethyl)phenyl]boronic acid is sourced from PubChem (CID 46785556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).