3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine

C10H14BNO2 — CID 53323241

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine
SMILESNCCCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H14BNO2/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1,3-4,13H,2,5-7,12H2
InChIKeyGJFHQEOAPVQWMU-UHFFFAOYSA-N
MW191.04 g/mol
LogP-0.20
Rot. Bonds3

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine (PubChem CID 53323241) has the molecular formula C10H14BNO2 and a molecular weight of 191.04 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine
PubChem CID53323241
Molecular FormulaC10H14BNO2
Molecular Weight191.04 g/mol
Exact Mass191.11
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine
SMILESNCCCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H14BNO2/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1,3-4,13H,2,5-7,12H2
InChIKeyGJFHQEOAPVQWMU-UHFFFAOYSA-N
XLogP-0.20
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine (CID 53323241) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine is NCCCc1cccc2c1B(O)OC2.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine?
The InChIKey is GJFHQEOAPVQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO2/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1,3-4,13H,2,5-7,12H2.
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine has a molecular weight of 191.04 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-amine is sourced from PubChem (CID 53323241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).