[3-aminopropyl(methyl)amino]methylboronic acid

C5H15BN2O2 — CID 158538018

IUPAC[3-aminopropyl(methyl)amino]methylboronic acid
SMILESCN(CCCN)CB(O)O
InChIInChI=1S/C5H15BN2O2/c1-8(4-2-3-7)5-6(9)10/h9-10H,2-5,7H2,1H3
InChIKeyLGIKOCXMABUCRF-UHFFFAOYSA-N
MW146.00 g/mol
LogP-1.72
Rot. Bonds5

About [3-aminopropyl(methyl)amino]methylboronic acid

[3-aminopropyl(methyl)amino]methylboronic acid (PubChem CID 158538018) has the molecular formula C5H15BN2O2 and a molecular weight of 146.00 g/mol. Its IUPAC name is [3-aminopropyl(methyl)amino]methylboronic acid.

Molecular Properties

Compound Name[3-aminopropyl(methyl)amino]methylboronic acid
PubChem CID158538018
Molecular FormulaC5H15BN2O2
Molecular Weight146.00 g/mol
Exact Mass146.12
IUPAC Name[3-aminopropyl(methyl)amino]methylboronic acid
SMILESCN(CCCN)CB(O)O
InChIInChI=1S/C5H15BN2O2/c1-8(4-2-3-7)5-6(9)10/h9-10H,2-5,7H2,1H3
InChIKeyLGIKOCXMABUCRF-UHFFFAOYSA-N
XLogP-1.72
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.00
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-aminopropyl(methyl)amino]methylboronic acid?
The IUPAC name of [3-aminopropyl(methyl)amino]methylboronic acid (CID 158538018) is [3-aminopropyl(methyl)amino]methylboronic acid.
What is the SMILES notation for [3-aminopropyl(methyl)amino]methylboronic acid?
The canonical SMILES for [3-aminopropyl(methyl)amino]methylboronic acid is CN(CCCN)CB(O)O.
What is the InChIKey of [3-aminopropyl(methyl)amino]methylboronic acid?
The InChIKey is LGIKOCXMABUCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15BN2O2/c1-8(4-2-3-7)5-6(9)10/h9-10H,2-5,7H2,1H3.
What are the key properties of [3-aminopropyl(methyl)amino]methylboronic acid?
[3-aminopropyl(methyl)amino]methylboronic acid has a molecular weight of 146.00 g/mol, XLogP of -1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-aminopropyl(methyl)amino]methylboronic acid is sourced from PubChem (CID 158538018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).