(2-amino-3-ethoxyphenyl)boronic acid

C8H12BNO3 — CID 68788606

IUPAC(2-amino-3-ethoxyphenyl)boronic acid
SMILESCCOc1cccc(B(O)O)c1N
InChIInChI=1S/C8H12BNO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,11-12H,2,10H2,1H3
InChIKeyWHYVGMFCJUBJIS-UHFFFAOYSA-N
MW181.00 g/mol
LogP-0.65
Rot. Bonds3

About (2-amino-3-ethoxyphenyl)boronic acid

(2-amino-3-ethoxyphenyl)boronic acid (PubChem CID 68788606) has the molecular formula C8H12BNO3 and a molecular weight of 181.00 g/mol. Its IUPAC name is (2-amino-3-ethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-amino-3-ethoxyphenyl)boronic acid
PubChem CID68788606
Molecular FormulaC8H12BNO3
Molecular Weight181.00 g/mol
Exact Mass181.09
IUPAC Name(2-amino-3-ethoxyphenyl)boronic acid
SMILESCCOc1cccc(B(O)O)c1N
InChIInChI=1S/C8H12BNO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,11-12H,2,10H2,1H3
InChIKeyWHYVGMFCJUBJIS-UHFFFAOYSA-N
XLogP-0.65
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl)boronic acid
CID 2734902
2-amino-3-ethoxybenzamide
CID 70121071
1-(2-amino-3-ethoxyphenyl)propan-2-one
CID 118841297
1-(2-amino-3-ethoxyphenyl)-4-methylpiperidin-4-ol
CID 113392760
[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid
CID 70186251
2-amino-3-ethoxybenzonitrile
CID 82014474
3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol
CID 107770362
2-ethoxy-6-(4-fluorophenoxy)aniline
CID 113392806
3-ethoxy-1-N,1-N-dipropylbenzene-1,2-diamine
CID 113392453
2-[2-(2-amino-3-ethoxyphenoxy)phenyl]ethanol
CID 107711901
2-(2-amino-3-ethoxyphenoxy)ethenone
CID 176524579
(2-propoxyphenyl)boronic acid
CID 4219796

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-ethoxyphenyl)boronic acid?
The IUPAC name of (2-amino-3-ethoxyphenyl)boronic acid (CID 68788606) is (2-amino-3-ethoxyphenyl)boronic acid.
What is the SMILES notation for (2-amino-3-ethoxyphenyl)boronic acid?
The canonical SMILES for (2-amino-3-ethoxyphenyl)boronic acid is CCOc1cccc(B(O)O)c1N.
What is the InChIKey of (2-amino-3-ethoxyphenyl)boronic acid?
The InChIKey is WHYVGMFCJUBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,11-12H,2,10H2,1H3.
What are the key properties of (2-amino-3-ethoxyphenyl)boronic acid?
(2-amino-3-ethoxyphenyl)boronic acid has a molecular weight of 181.00 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-ethoxyphenyl)boronic acid is sourced from PubChem (CID 68788606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).