[methyl-[3-(methylamino)propyl]amino]methylboronic acid

C6H17BN2O2 — CID 159988697

IUPAC[methyl-[3-(methylamino)propyl]amino]methylboronic acid
SMILESCNCCCN(C)CB(O)O
InChIInChI=1S/C6H17BN2O2/c1-8-4-3-5-9(2)6-7(10)11/h8,10-11H,3-6H2,1-2H3
InChIKeyZUVGLFZOUCDSBM-UHFFFAOYSA-N
MW160.03 g/mol
LogP-1.46
Rot. Bonds6

About [methyl-[3-(methylamino)propyl]amino]methylboronic acid

[methyl-[3-(methylamino)propyl]amino]methylboronic acid (PubChem CID 159988697) has the molecular formula C6H17BN2O2 and a molecular weight of 160.03 g/mol. Its IUPAC name is [methyl-[3-(methylamino)propyl]amino]methylboronic acid.

Molecular Properties

Compound Name[methyl-[3-(methylamino)propyl]amino]methylboronic acid
PubChem CID159988697
Molecular FormulaC6H17BN2O2
Molecular Weight160.03 g/mol
Exact Mass160.14
IUPAC Name[methyl-[3-(methylamino)propyl]amino]methylboronic acid
SMILESCNCCCN(C)CB(O)O
InChIInChI=1S/C6H17BN2O2/c1-8-4-3-5-9(2)6-7(10)11/h8,10-11H,3-6H2,1-2H3
InChIKeyZUVGLFZOUCDSBM-UHFFFAOYSA-N
XLogP-1.46
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.03
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-[3-(methylamino)propyl]amino]methylboronic acid?
The IUPAC name of [methyl-[3-(methylamino)propyl]amino]methylboronic acid (CID 159988697) is [methyl-[3-(methylamino)propyl]amino]methylboronic acid.
What is the SMILES notation for [methyl-[3-(methylamino)propyl]amino]methylboronic acid?
The canonical SMILES for [methyl-[3-(methylamino)propyl]amino]methylboronic acid is CNCCCN(C)CB(O)O.
What is the InChIKey of [methyl-[3-(methylamino)propyl]amino]methylboronic acid?
The InChIKey is ZUVGLFZOUCDSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17BN2O2/c1-8-4-3-5-9(2)6-7(10)11/h8,10-11H,3-6H2,1-2H3.
What are the key properties of [methyl-[3-(methylamino)propyl]amino]methylboronic acid?
[methyl-[3-(methylamino)propyl]amino]methylboronic acid has a molecular weight of 160.03 g/mol, XLogP of -1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[3-(methylamino)propyl]amino]methylboronic acid is sourced from PubChem (CID 159988697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).