N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine

C19H25BN2O2 — CID 137060310

IUPACN-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine
SMILESCC1(C)OB(C2C=CN/C(=N/Cc3ccccc3)C=C2)OC1(C)C
InChIInChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-11-17(21-13-12-16)22-14-15-8-6-5-7-9-15/h5-13,16H,14H2,1-4H3,(H,21,22)
InChIKeyJLAZUAAMVZHISV-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.72
Rot. Bonds3

About N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine

N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine (PubChem CID 137060310) has the molecular formula C19H25BN2O2 and a molecular weight of 324.23 g/mol. Its IUPAC name is N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine.

Molecular Properties

Compound NameN-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine
PubChem CID137060310
Molecular FormulaC19H25BN2O2
Molecular Weight324.23 g/mol
Exact Mass324.20
IUPAC NameN-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine
SMILESCC1(C)OB(C2C=CN/C(=N/Cc3ccccc3)C=C2)OC1(C)C
InChIInChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-11-17(21-13-12-16)22-14-15-8-6-5-7-9-15/h5-13,16H,14H2,1-4H3,(H,21,22)
InChIKeyJLAZUAAMVZHISV-UHFFFAOYSA-N
XLogP3.72
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}guanidine
CID 44416510
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine
CID 67258753
1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)guanidine
CID 60126774
N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 88582069
N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane
CID 142425123
benzyl-[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]azanium
CID 144306236
3-Benzylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 144306237
4,6-Dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144734432
ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide
CID 145432547
(Z)-N'-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethene-1,2-diamine
CID 147411832
2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
CID 163503217
(Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
CID 168921057

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine?
The IUPAC name of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine (CID 137060310) is N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine.
What is the SMILES notation for N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine?
The canonical SMILES for N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine is CC1(C)OB(C2C=CN/C(=N/Cc3ccccc3)C=C2)OC1(C)C.
What is the InChIKey of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine?
The InChIKey is JLAZUAAMVZHISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-11-17(21-13-12-16)22-14-15-8-6-5-7-9-15/h5-13,16H,14H2,1-4H3,(H,21,22).
What are the key properties of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine?
N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine has a molecular weight of 324.23 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine is sourced from PubChem (CID 137060310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).