(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride

C11H17BClNO4 — CID 56944752

IUPAC(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
SMILESCCOc1c(OC)ccc2c1B(O)OC2CN.Cl
InChIInChI=1S/C11H16BNO4.ClH/c1-3-16-11-8(15-2)5-4-7-9(6-13)17-12(14)10(7)11;/h4-5,9,14H,3,6,13H2,1-2H3;1H
InChIKeyRFSIDCVHZSVOJB-UHFFFAOYSA-N
MW273.52 g/mol
LogP0.23
Rot. Bonds4

About (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride

(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride (PubChem CID 56944752) has the molecular formula C11H17BClNO4 and a molecular weight of 273.52 g/mol. Its IUPAC name is (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
PubChem CID56944752
Molecular FormulaC11H17BClNO4
Molecular Weight273.52 g/mol
Exact Mass273.09
IUPAC Name(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
SMILESCCOc1c(OC)ccc2c1B(O)OC2CN.Cl
InChIInChI=1S/C11H16BNO4.ClH/c1-3-16-11-8(15-2)5-4-7-9(6-13)17-12(14)10(7)11;/h4-5,9,14H,3,6,13H2,1-2H3;1H
InChIKeyRFSIDCVHZSVOJB-UHFFFAOYSA-N
XLogP0.23
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine
CID 56944646
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
CID 145137469
1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol
CID 145137460
2-ethoxy-3-iodo-1,4-dimethoxybenzene
CID 118824660
N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
CID 68646522
2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
CID 149417122
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
(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 157207276
2-ethoxy-3,4-dimethoxybenzamide
CID 141309813
(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 56944555
3-(2-ethoxy-3,4-dimethoxyphenyl)butan-1-amine
CID 117386607

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
The IUPAC name of (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride (CID 56944752) is (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride.
What is the SMILES notation for (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
The canonical SMILES for (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride is CCOc1c(OC)ccc2c1B(O)OC2CN.Cl.
What is the InChIKey of (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
The InChIKey is RFSIDCVHZSVOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4.ClH/c1-3-16-11-8(15-2)5-4-7-9(6-13)17-12(14)10(7)11;/h4-5,9,14H,3,6,13H2,1-2H3;1H.
What are the key properties of (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride has a molecular weight of 273.52 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 56944752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).