[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid

C13H22BNO2 — CID 54970480

IUPAC[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
SMILESCCCCCN(C)Cc1ccccc1B(O)O
InChIInChI=1S/C13H22BNO2/c1-3-4-7-10-15(2)11-12-8-5-6-9-13(12)14(16)17/h5-6,8-9,16-17H,3-4,7,10-11H2,1-2H3
InChIKeyDXJRPXWOYTTYOV-UHFFFAOYSA-N
MW235.14 g/mol
LogP0.99
Rot. Bonds7

About [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid

[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid (PubChem CID 54970480) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
PubChem CID54970480
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
SMILESCCCCCN(C)Cc1ccccc1B(O)O
InChIInChI=1S/C13H22BNO2/c1-3-4-7-10-15(2)11-12-8-5-6-9-13(12)14(16)17/h5-6,8-9,16-17H,3-4,7,10-11H2,1-2H3
InChIKeyDXJRPXWOYTTYOV-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54971152
[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970430
N-[[2-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylpentan-1-amine
CID 115463670
CID 157492366
CID 157492366
2-[[butyl(methyl)amino]methyl]benzamide
CID 82040849
2-methyl-3-[[methyl(pentyl)amino]methyl]aniline
CID 43509178
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine
CID 123413364
N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]butan-1-amine
CID 62424027
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
CID 54969470
N-[(2-chloro-3-pyridinyl)methyl]-N-methylpentan-1-amine
CID 62471625

Frequently Asked Questions

What is the IUPAC name of [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid (CID 54970480) is [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid is CCCCCN(C)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
The InChIKey is DXJRPXWOYTTYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-3-4-7-10-15(2)11-12-8-5-6-9-13(12)14(16)17/h5-6,8-9,16-17H,3-4,7,10-11H2,1-2H3.
What are the key properties of [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid has a molecular weight of 235.14 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54970480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).