(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine

C12H16BNO3 — CID 66695349

IUPAC(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESC=Cc1ccc(OCC)c2c1C(CN)OB2O
InChIInChI=1S/C12H16BNO3/c1-3-8-5-6-9(16-4-2)12-11(8)10(7-14)17-13(12)15/h3,5-6,10,15H,1,4,7,14H2,2H3
InChIKeyJRIWPTFZSZUFDK-UHFFFAOYSA-N
MW233.08 g/mol
LogP0.45
Rot. Bonds4

About (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine

(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine (PubChem CID 66695349) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine.

Molecular Properties

Compound Name(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
PubChem CID66695349
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESC=Cc1ccc(OCC)c2c1C(CN)OB2O
InChIInChI=1S/C12H16BNO3/c1-3-8-5-6-9(16-4-2)12-11(8)10(7-14)17-13(12)15/h3,5-6,10,15H,1,4,7,14H2,2H3
InChIKeyJRIWPTFZSZUFDK-UHFFFAOYSA-N
XLogP0.45
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine
CID 56944646
1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol
CID 145137460
(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
CID 56944752
(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 69280936
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
CID 145137469
2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
CID 149417122
(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 56944555
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162084085
N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
CID 68646522
7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 159711683
4-ethenyl-2-ethoxy-1-methoxybenzene
CID 11665489

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The IUPAC name of (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine (CID 66695349) is (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine.
What is the SMILES notation for (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The canonical SMILES for (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine is C=Cc1ccc(OCC)c2c1C(CN)OB2O.
What is the InChIKey of (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The InChIKey is JRIWPTFZSZUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-3-8-5-6-9(16-4-2)12-11(8)10(7-14)17-13(12)15/h3,5-6,10,15H,1,4,7,14H2,2H3.
What are the key properties of (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine has a molecular weight of 233.08 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine is sourced from PubChem (CID 66695349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).