[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid

C13H16BNO3 — CID 54970779

IUPAC[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccc(B(O)O)cc1)Cc1ccoc1
InChIInChI=1S/C13H16BNO3/c1-15(9-12-6-7-18-10-12)8-11-2-4-13(5-3-11)14(16)17/h2-7,10,16-17H,8-9H2,1H3
InChIKeyDIOQHHJMOUXWKH-UHFFFAOYSA-N
MW245.09 g/mol
LogP0.59
Rot. Bonds5

About [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid

[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid (PubChem CID 54970779) has the molecular formula C13H16BNO3 and a molecular weight of 245.09 g/mol. Its IUPAC name is [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid
PubChem CID54970779
Molecular FormulaC13H16BNO3
Molecular Weight245.09 g/mol
Exact Mass245.12
IUPAC Name[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccc(B(O)O)cc1)Cc1ccoc1
InChIInChI=1S/C13H16BNO3/c1-15(9-12-6-7-18-10-12)8-11-2-4-13(5-3-11)14(16)17/h2-7,10,16-17H,8-9H2,1H3
InChIKeyDIOQHHJMOUXWKH-UHFFFAOYSA-N
XLogP0.59
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 61422954
(2S)-1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 106932749
2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
N-(furan-3-ylmethyl)-2,2-dimethoxy-N-methylethanamine
CID 66224056
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methylaniline
CID 61422466
[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54970429
3-chloro-N-(furan-3-ylmethyl)-N-methylpropan-1-amine
CID 61422654
2-[[furan-3-ylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073397
[5-[[furan-3-ylmethyl(methyl)amino]methyl]thiophen-2-yl]methanamine
CID 107556500
[2-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 114011948
1-(furan-3-yl)-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 91772179

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid (CID 54970779) is [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid is CN(Cc1ccc(B(O)O)cc1)Cc1ccoc1.
What is the InChIKey of [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid?
The InChIKey is DIOQHHJMOUXWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO3/c1-15(9-12-6-7-18-10-12)8-11-2-4-13(5-3-11)14(16)17/h2-7,10,16-17H,8-9H2,1H3.
What are the key properties of [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid?
[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid has a molecular weight of 245.09 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54970779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).