2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide

C15H22BN3O3 — CID 156720399

IUPAC2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide
SMILES[H]/N=C(\C(=O)NC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1N
InChIInChI=1S/C15H22BN3O3/c1-14(2)15(3,4)22-16(21-14)9-6-7-10(11(17)8-9)12(18)13(20)19-5/h6-8,18H,17H2,1-5H3,(H,19,20)/b18-12-
InChIKeyJBXMLWCBJNEPDZ-PDGQHHTCSA-N
MW303.17 g/mol
LogP0.68
Rot. Bonds3

About 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide

2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide (PubChem CID 156720399) has the molecular formula C15H22BN3O3 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide
PubChem CID156720399
Molecular FormulaC15H22BN3O3
Molecular Weight303.17 g/mol
Exact Mass303.18
IUPAC Name2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide
SMILES[H]/N=C(\C(=O)NC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1N
InChIInChI=1S/C15H22BN3O3/c1-14(2)15(3,4)22-16(21-14)9-6-7-10(11(17)8-9)12(18)13(20)19-5/h6-8,18H,17H2,1-5H3,(H,19,20)/b18-12-
InChIKeyJBXMLWCBJNEPDZ-PDGQHHTCSA-N
XLogP0.68
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143103053
(3,5-diaminophenyl)-[2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 69012650
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate
CID 163722524
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 75486799
1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
CID 171734939
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
2-acetamido-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163208251

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide?
The IUPAC name of 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide (CID 156720399) is 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide.
What is the SMILES notation for 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide?
The canonical SMILES for 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide is [H]/N=C(\C(=O)NC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1N.
What is the InChIKey of 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide?
The InChIKey is JBXMLWCBJNEPDZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H22BN3O3/c1-14(2)15(3,4)22-16(21-14)9-6-7-10(11(17)8-9)12(18)13(20)19-5/h6-8,18H,17H2,1-5H3,(H,19,20)/b18-12-.
What are the key properties of 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide?
2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide has a molecular weight of 303.17 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide is sourced from PubChem (CID 156720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).