3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine

C10H14BNO — CID 158501630

IUPAC3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine
SMILESCCC1OB(C)c2c(N)cccc21
InChIInChI=1S/C10H14BNO/c1-3-9-7-5-4-6-8(12)10(7)11(2)13-9/h4-6,9H,3,12H2,1-2H3
InChIKeyCSVZNMGJACFRPV-UHFFFAOYSA-N
MW175.04 g/mol
LogP1.58
Rot. Bonds1

About 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine

3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine (PubChem CID 158501630) has the molecular formula C10H14BNO and a molecular weight of 175.04 g/mol. Its IUPAC name is 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine
PubChem CID158501630
Molecular FormulaC10H14BNO
Molecular Weight175.04 g/mol
Exact Mass175.12
IUPAC Name3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine
SMILESCCC1OB(C)c2c(N)cccc21
InChIInChI=1S/C10H14BNO/c1-3-9-7-5-4-6-8(12)10(7)11(2)13-9/h4-6,9H,3,12H2,1-2H3
InChIKeyCSVZNMGJACFRPV-UHFFFAOYSA-N
XLogP1.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.04
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine?
The IUPAC name of 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine (CID 158501630) is 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine.
What is the SMILES notation for 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine?
The canonical SMILES for 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine is CCC1OB(C)c2c(N)cccc21.
What is the InChIKey of 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine?
The InChIKey is CSVZNMGJACFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO/c1-3-9-7-5-4-6-8(12)10(7)11(2)13-9/h4-6,9H,3,12H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine?
3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine has a molecular weight of 175.04 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-3H-2,1-benzoxaborol-7-amine is sourced from PubChem (CID 158501630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).