(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C19H23BN2O4 — CID 69012650

IUPAC(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3cc(N)cc(N)c3)c(O)c2)OC1(C)C
InChIInChI=1S/C19H23BN2O4/c1-18(2)19(3,4)26-20(25-18)12-5-6-15(16(23)9-12)17(24)11-7-13(21)10-14(22)8-11/h5-10,23H,21-22H2,1-4H3
InChIKeyAIGYHPVDIJNPAK-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.09
Rot. Bonds3

About (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 69012650) has the molecular formula C19H23BN2O4 and a molecular weight of 354.22 g/mol. Its IUPAC name is (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID69012650
Molecular FormulaC19H23BN2O4
Molecular Weight354.22 g/mol
Exact Mass354.18
IUPAC Name(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3cc(N)cc(N)c3)c(O)c2)OC1(C)C
InChIInChI=1S/C19H23BN2O4/c1-18(2)19(3,4)26-20(25-18)12-5-6-15(16(23)9-12)17(24)11-7-13(21)10-14(22)8-11/h5-10,23H,21-22H2,1-4H3
InChIKeyAIGYHPVDIJNPAK-UHFFFAOYSA-N
XLogP2.09
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.09
H-Bond Donors ≤ 53
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

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Frequently Asked Questions

What is the IUPAC name of (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 69012650) is (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)c3cc(N)cc(N)c3)c(O)c2)OC1(C)C.
What is the InChIKey of (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is AIGYHPVDIJNPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O4/c1-18(2)19(3,4)26-20(25-18)12-5-6-15(16(23)9-12)17(24)11-7-13(21)10-14(22)8-11/h5-10,23H,21-22H2,1-4H3.
What are the key properties of (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 354.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 69012650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).