[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid

C15H19BN2O3 — CID 65327432

IUPAC[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN(C)Cc2ccccn2)c1
InChIInChI=1S/C15H19BN2O3/c1-18(11-13-5-3-4-8-17-13)10-12-9-14(21-2)6-7-15(12)16(19)20/h3-9,19-20H,10-11H2,1-2H3
InChIKeyIXYHUCOTWOCLQX-UHFFFAOYSA-N
MW286.14 g/mol
LogP0.40
Rot. Bonds6

About [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid

[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid (PubChem CID 65327432) has the molecular formula C15H19BN2O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid
PubChem CID65327432
Molecular FormulaC15H19BN2O3
Molecular Weight286.14 g/mol
Exact Mass286.15
IUPAC Name[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN(C)Cc2ccccn2)c1
InChIInChI=1S/C15H19BN2O3/c1-18(11-13-5-3-4-8-17-13)10-12-9-14(21-2)6-7-15(12)16(19)20/h3-9,19-20H,10-11H2,1-2H3
InChIKeyIXYHUCOTWOCLQX-UHFFFAOYSA-N
XLogP0.40
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
3-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 107208235
2-(aminomethyl)-5-methoxy-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 81299989
2-hydroxy-4-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43565722
[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
CID 79489171
2-(6-methoxy-1-benzofuran-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 55980249
2-[(2,4-dimethoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanol
CID 111116702
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
N-methyl-1-naphthalen-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 171327866

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid (CID 65327432) is [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid is COc1ccc(B(O)O)c(CN(C)Cc2ccccn2)c1.
What is the InChIKey of [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is IXYHUCOTWOCLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3/c1-18(11-13-5-3-4-8-17-13)10-12-9-14(21-2)6-7-15(12)16(19)20/h3-9,19-20H,10-11H2,1-2H3.
What are the key properties of [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid?
[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 286.14 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 65327432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).