N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide

C15H21BN2O3 — CID 174086215

IUPACN-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)12-7-6-11(9-19)13(8-12)18-10-17-5/h6-10H,1-5H3,(H,17,18)
InChIKeyRNRMRONPBOIQST-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.87
Rot. Bonds4

About N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide

N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide (PubChem CID 174086215) has the molecular formula C15H21BN2O3 and a molecular weight of 288.16 g/mol. Its IUPAC name is N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
PubChem CID174086215
Molecular FormulaC15H21BN2O3
Molecular Weight288.16 g/mol
Exact Mass288.16
IUPAC NameN-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)12-7-6-11(9-19)13(8-12)18-10-17-5/h6-10H,1-5H3,(H,17,18)
InChIKeyRNRMRONPBOIQST-UHFFFAOYSA-N
XLogP1.87
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 169115117
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea
CID 169359319
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-trimethylsilyloxybenzaldehyde
CID 167729950
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2-(furan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 168528018
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 11244224
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
4-bromo-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158597762
5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde
CID 157163538

Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide?
The IUPAC name of N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide (CID 174086215) is N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide is C/N=C/Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O.
What is the InChIKey of N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide?
The InChIKey is RNRMRONPBOIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)12-7-6-11(9-19)13(8-12)18-10-17-5/h6-10H,1-5H3,(H,17,18).
What are the key properties of N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide?
N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide has a molecular weight of 288.16 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide is sourced from PubChem (CID 174086215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).