[2-(benzamidomethyl)phenyl]boronic acid

C14H14BNO3 — CID 10244067

IUPAC[2-(benzamidomethyl)phenyl]boronic acid
SMILESO=C(NCc1ccccc1B(O)O)c1ccccc1
InChIInChI=1S/C14H14BNO3/c17-14(11-6-2-1-3-7-11)16-10-12-8-4-5-9-13(12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKeyBDDDULPFNGHXFQ-UHFFFAOYSA-N
MW255.08 g/mol
LogP0.30
Rot. Bonds4

About [2-(benzamidomethyl)phenyl]boronic acid

[2-(benzamidomethyl)phenyl]boronic acid (PubChem CID 10244067) has the molecular formula C14H14BNO3 and a molecular weight of 255.08 g/mol. Its IUPAC name is [2-(benzamidomethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(benzamidomethyl)phenyl]boronic acid
PubChem CID10244067
Molecular FormulaC14H14BNO3
Molecular Weight255.08 g/mol
Exact Mass255.11
IUPAC Name[2-(benzamidomethyl)phenyl]boronic acid
SMILESO=C(NCc1ccccc1B(O)O)c1ccccc1
InChIInChI=1S/C14H14BNO3/c17-14(11-6-2-1-3-7-11)16-10-12-8-4-5-9-13(12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKeyBDDDULPFNGHXFQ-UHFFFAOYSA-N
XLogP0.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(benzamidomethyl)-2,4-dimethylphenyl]methyl]benzamide
CID 154149793
N-[(2,3-dihydroxyphenyl)methyl]benzamide
CID 143948328
3-(benzamidomethyl)-2-fluorobenzoic acid
CID 175493024
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 138991708
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
4-(benzamidomethyl)benzoic acid
CID 10879683
N-ethylbenzamide
CID 160772566
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
N-[(2-chloro-3-pyridinyl)methyl]benzamide
CID 90812537
2-[4-(benzamidomethyl)phenyl]acetic acid
CID 89464611
N-[[2-(4-bromophenyl)phenyl]methyl]benzamide
CID 134869465

Frequently Asked Questions

What is the IUPAC name of [2-(benzamidomethyl)phenyl]boronic acid?
The IUPAC name of [2-(benzamidomethyl)phenyl]boronic acid (CID 10244067) is [2-(benzamidomethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(benzamidomethyl)phenyl]boronic acid?
The canonical SMILES for [2-(benzamidomethyl)phenyl]boronic acid is O=C(NCc1ccccc1B(O)O)c1ccccc1.
What is the InChIKey of [2-(benzamidomethyl)phenyl]boronic acid?
The InChIKey is BDDDULPFNGHXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO3/c17-14(11-6-2-1-3-7-11)16-10-12-8-4-5-9-13(12)15(18)19/h1-9,18-19H,10H2,(H,16,17).
What are the key properties of [2-(benzamidomethyl)phenyl]boronic acid?
[2-(benzamidomethyl)phenyl]boronic acid has a molecular weight of 255.08 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzamidomethyl)phenyl]boronic acid is sourced from PubChem (CID 10244067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).