(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid

C19H20B2N2O5 — CID 158171259

IUPAC(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid
SMILESNc1cccc(B(O)O)c1.O=C(Nc1cccc(B(O)O)c1)c1ccccc1
InChIInChI=1S/C13H12BNO3.C6H8BNO2/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18;8-6-3-1-2-5(4-6)7(9)10/h1-9,17-18H,(H,15,16);1-4,9-10H,8H2
InChIKeyFXMBQJWHGBDXCB-UHFFFAOYSA-N
MW378.00 g/mol
LogP-0.43
Rot. Bonds4

About (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid

(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid (PubChem CID 158171259) has the molecular formula C19H20B2N2O5 and a molecular weight of 378.00 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid
PubChem CID158171259
Molecular FormulaC19H20B2N2O5
Molecular Weight378.00 g/mol
Exact Mass378.16
IUPAC Name(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid
SMILESNc1cccc(B(O)O)c1.O=C(Nc1cccc(B(O)O)c1)c1ccccc1
InChIInChI=1S/C13H12BNO3.C6H8BNO2/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18;8-6-3-1-2-5(4-6)7(9)10/h1-9,17-18H,(H,15,16);1-4,9-10H,8H2
InChIKeyFXMBQJWHGBDXCB-UHFFFAOYSA-N
XLogP-0.43
TPSA136.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.00
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-fluorobenzoyl)amino]phenyl]boronic acid
CID 131251143
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
3-amino-N-(4-phenylphenyl)benzamide
CID 757806
N-(3-aminophenyl)-4-formylbenzamide
CID 57292924
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
N-(3-aminophenyl)pyrimidine-5-carboxamide
CID 102921225
molecular hydrogen;N-phenylbenzamide
CID 145238042
N-(3-aminophenyl)furan-3-carboxamide
CID 16774426
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]benzamide
CID 54795411
3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide
CID 10259687

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid?
The IUPAC name of (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid (CID 158171259) is (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid.
What is the SMILES notation for (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid?
The canonical SMILES for (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid is Nc1cccc(B(O)O)c1.O=C(Nc1cccc(B(O)O)c1)c1ccccc1.
What is the InChIKey of (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid?
The InChIKey is FXMBQJWHGBDXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO3.C6H8BNO2/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18;8-6-3-1-2-5(4-6)7(9)10/h1-9,17-18H,(H,15,16);1-4,9-10H,8H2.
What are the key properties of (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid?
(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid has a molecular weight of 378.00 g/mol, XLogP of -0.43, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid is sourced from PubChem (CID 158171259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).