N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C20H26BNO3 — CID 140869020

IUPACN-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NCc1ccccc1
InChIInChI=1S/C20H26BNO3/c1-19(2)20(3,4)25-21(24-19)16-11-12-17(18(13-16)23-5)22-14-15-9-7-6-8-10-15/h6-13,22H,14H2,1-5H3
InChIKeyVOXSHRNHKVCFEB-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.61
Rot. Bonds5

About N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 140869020) has the molecular formula C20H26BNO3 and a molecular weight of 339.24 g/mol. Its IUPAC name is N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID140869020
Molecular FormulaC20H26BNO3
Molecular Weight339.24 g/mol
Exact Mass339.20
IUPAC NameN-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NCc1ccccc1
InChIInChI=1S/C20H26BNO3/c1-19(2)20(3,4)25-21(24-19)16-11-12-17(18(13-16)23-5)22-14-15-9-7-6-8-10-15/h6-13,22H,14H2,1-5H3
InChIKeyVOXSHRNHKVCFEB-UHFFFAOYSA-N
XLogP3.61
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 139592794
N-benzyl-2-methoxy-4-methylaniline
CID 54865649
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 177493897
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate
CID 71658563
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131745073
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 140869020) is N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is VOXSHRNHKVCFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO3/c1-19(2)20(3,4)25-21(24-19)16-11-12-17(18(13-16)23-5)22-14-15-9-7-6-8-10-15/h6-13,22H,14H2,1-5H3.
What are the key properties of N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 339.24 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 140869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).