N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H26BNO3 — CID 87628838

IUPACN-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)ONc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO3/c1-14(2,3)21-18-13-11-9-8-10-12(13)17-19-15(4,5)16(6,7)20-17/h8-11,18H,1-7H3
InChIKeyVCQLIMOGORVULO-UHFFFAOYSA-N
MW291.20 g/mol
LogP3.13
Rot. Bonds3

About N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 87628838) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID87628838
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC NameN-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)ONc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO3/c1-14(2,3)21-18-13-11-9-8-10-12(13)17-19-15(4,5)16(6,7)20-17/h8-11,18H,1-7H3
InChIKeyVCQLIMOGORVULO-UHFFFAOYSA-N
XLogP3.13
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide
CID 132518972
tert-butyl-dimethyl-[1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]silane
CID 102396896
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
N-[[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 75487258
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
CID 131579330
CID 131579330
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
CID 140797500
bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146002621
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 58728993

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 87628838) is N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)ONc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is VCQLIMOGORVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-14(2,3)21-18-13-11-9-8-10-12(13)17-19-15(4,5)16(6,7)20-17/h8-11,18H,1-7H3.
What are the key properties of N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 291.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 87628838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).