2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine

C16H24BNO2 — CID 146000391

IUPAC2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine
SMILESOB1OCc2cccc(CNCCC3CCCCC3)c21
InChIInChI=1S/C16H24BNO2/c19-17-16-14(7-4-8-15(16)12-20-17)11-18-10-9-13-5-2-1-3-6-13/h4,7-8,13,18-19H,1-3,5-6,9-12H2
InChIKeyOVAOOXQRHKIYNE-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.96
Rot. Bonds5

About 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine

2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine (PubChem CID 146000391) has the molecular formula C16H24BNO2 and a molecular weight of 273.18 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine
PubChem CID146000391
Molecular FormulaC16H24BNO2
Molecular Weight273.18 g/mol
Exact Mass273.19
IUPAC Name2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine
SMILESOB1OCc2cccc(CNCCC3CCCCC3)c21
InChIInChI=1S/C16H24BNO2/c19-17-16-14(7-4-8-15(16)12-20-17)11-18-10-9-13-5-2-1-3-6-13/h4,7-8,13,18-19H,1-3,5-6,9-12H2
InChIKeyOVAOOXQRHKIYNE-UHFFFAOYSA-N
XLogP1.96
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine?
The IUPAC name of 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine (CID 146000391) is 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine.
What is the SMILES notation for 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine?
The canonical SMILES for 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine is OB1OCc2cccc(CNCCC3CCCCC3)c21.
What is the InChIKey of 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine?
The InChIKey is OVAOOXQRHKIYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2/c19-17-16-14(7-4-8-15(16)12-20-17)11-18-10-9-13-5-2-1-3-6-13/h4,7-8,13,18-19H,1-3,5-6,9-12H2.
What are the key properties of 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine?
2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine has a molecular weight of 273.18 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]ethanamine is sourced from PubChem (CID 146000391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).