3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine

C9H12BNO2 — CID 10845018

IUPAC3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine
SMILESNCCCB1Oc2ccccc2O1
InChIInChI=1S/C9H12BNO2/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2
InChIKeyGMZXWFVHSBFAEF-UHFFFAOYSA-N
MW177.01 g/mol
LogP1.29
Rot. Bonds3

About 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine

3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine (PubChem CID 10845018) has the molecular formula C9H12BNO2 and a molecular weight of 177.01 g/mol. Its IUPAC name is 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine
PubChem CID10845018
Molecular FormulaC9H12BNO2
Molecular Weight177.01 g/mol
Exact Mass177.10
IUPAC Name3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine
SMILESNCCCB1Oc2ccccc2O1
InChIInChI=1S/C9H12BNO2/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2
InChIKeyGMZXWFVHSBFAEF-UHFFFAOYSA-N
XLogP1.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.01
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Catecholborane
CID 67506
2-Phenyl-1,3,2-benzodioxaborole
CID 96121
1-Propylboronic acid catechol ester
CID 5128447
Benzcatechinborane
CID 6327445
1,3,2-Benzodioxaborole, 2-butoxy-
CID 77037
2-Hydroxy-1,3,2-benzodioxaborole
CID 585956
1,3,2-benzodioxaborole, 2-[(1E)-1-hexenyl]-
CID 642697
2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole
CID 5326087
2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole
CID 6533912
1,3,2-Benzodioxaborole, 2-hexyl-
CID 11009027
2-[(E)-3,3-dimethylbut-1-enyl]-1,3,2-benzodioxaborole
CID 13717571
2-Cyclopentyl-1,3,2-benzodioxaborole
CID 286989

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine?
The IUPAC name of 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine (CID 10845018) is 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine?
The canonical SMILES for 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine is NCCCB1Oc2ccccc2O1.
What is the InChIKey of 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine?
The InChIKey is GMZXWFVHSBFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2.
What are the key properties of 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine?
3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine has a molecular weight of 177.01 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine is sourced from PubChem (CID 10845018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).