[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid

C13H20BNO3 — CID 54970631

IUPAC[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid
SMILESCOCCN(Cc1ccccc1B(O)O)C1CC1
InChIInChI=1S/C13H20BNO3/c1-18-9-8-15(12-6-7-12)10-11-4-2-3-5-13(11)14(16)17/h2-5,12,16-17H,6-10H2,1H3
InChIKeyFKLLWXLMAJLUOV-UHFFFAOYSA-N
MW249.12 g/mol
LogP-0.02
Rot. Bonds7

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

[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid (PubChem CID 54970631) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid
PubChem CID54970631
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid
SMILESCOCCN(Cc1ccccc1B(O)O)C1CC1
InChIInChI=1S/C13H20BNO3/c1-18-9-8-15(12-6-7-12)10-11-4-2-3-5-13(11)14(16)17/h2-5,12,16-17H,6-10H2,1H3
InChIKeyFKLLWXLMAJLUOV-UHFFFAOYSA-N
XLogP-0.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[cyclopropyl(2-methoxyethyl)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

N-[[2-[2-(ethylamino)ethyl]phenyl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 115463916
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 63073825
N-(2-methoxyethyl)-1-methyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-amine
CID 46989246
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 54946800
[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65327871
N-(furan-2-ylmethyl)-N-(2-methoxyethyl)cyclopropanamine
CID 47023472
N-(2-bromoethyl)-N-[(2-methoxyphenyl)methyl]cyclopropanamine
CID 80666884
2-[[cyclopropyl(2-propoxyethyl)amino]methyl]aniline
CID 106453568
N-[(4-iodophenyl)methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 65478571
N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 106906242
N-[[2-(aminomethyl)-1-benzofuran-3-yl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 62435058
2-[[cyclopropyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]aniline
CID 112589927

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid (CID 54970631) is [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid is COCCN(Cc1ccccc1B(O)O)C1CC1.
What is the InChIKey of [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is FKLLWXLMAJLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-18-9-8-15(12-6-7-12)10-11-4-2-3-5-13(11)14(16)17/h2-5,12,16-17H,6-10H2,1H3.
What are the key properties of [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid?
[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54970631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).