1-(prop-1-en-2-ylamino)ethylboronic acid

C5H12BNO2 — CID 90184391

IUPAC1-(prop-1-en-2-ylamino)ethylboronic acid
SMILESC=C(C)NC(C)B(O)O
InChIInChI=1S/C5H12BNO2/c1-4(2)7-5(3)6(8)9/h5,7-9H,1H2,2-3H3
InChIKeyXYSKWPOOYVJDCD-UHFFFAOYSA-N
MW128.97 g/mol
LogP-0.49
Rot. Bonds3

About 1-(prop-1-en-2-ylamino)ethylboronic acid

1-(prop-1-en-2-ylamino)ethylboronic acid (PubChem CID 90184391) has the molecular formula C5H12BNO2 and a molecular weight of 128.97 g/mol. Its IUPAC name is 1-(prop-1-en-2-ylamino)ethylboronic acid.

Molecular Properties

Compound Name1-(prop-1-en-2-ylamino)ethylboronic acid
PubChem CID90184391
Molecular FormulaC5H12BNO2
Molecular Weight128.97 g/mol
Exact Mass129.10
IUPAC Name1-(prop-1-en-2-ylamino)ethylboronic acid
SMILESC=C(C)NC(C)B(O)O
InChIInChI=1S/C5H12BNO2/c1-4(2)7-5(3)6(8)9/h5,7-9H,1H2,2-3H3
InChIKeyXYSKWPOOYVJDCD-UHFFFAOYSA-N
XLogP-0.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.97
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
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 1-(prop-1-en-2-ylamino)ethylboronic acid?
The IUPAC name of 1-(prop-1-en-2-ylamino)ethylboronic acid (CID 90184391) is 1-(prop-1-en-2-ylamino)ethylboronic acid.
What is the SMILES notation for 1-(prop-1-en-2-ylamino)ethylboronic acid?
The canonical SMILES for 1-(prop-1-en-2-ylamino)ethylboronic acid is C=C(C)NC(C)B(O)O.
What is the InChIKey of 1-(prop-1-en-2-ylamino)ethylboronic acid?
The InChIKey is XYSKWPOOYVJDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO2/c1-4(2)7-5(3)6(8)9/h5,7-9H,1H2,2-3H3.
What are the key properties of 1-(prop-1-en-2-ylamino)ethylboronic acid?
1-(prop-1-en-2-ylamino)ethylboronic acid has a molecular weight of 128.97 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-1-en-2-ylamino)ethylboronic acid is sourced from PubChem (CID 90184391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).