2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline

C12H16BNO2 — CID 66806019

IUPAC2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline
SMILESC=C1OB(c2ccc(C)cc2N)OC1(C)C
InChIInChI=1S/C12H16BNO2/c1-8-5-6-10(11(14)7-8)13-15-9(2)12(3,4)16-13/h5-7H,2,14H2,1,3-4H3
InChIKeyOMUUAVXXOIJZEV-UHFFFAOYSA-N
MW217.08 g/mol
LogP1.61
Rot. Bonds1

About 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline

2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline (PubChem CID 66806019) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline.

Molecular Properties

Compound Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline
PubChem CID66806019
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline
SMILESC=C1OB(c2ccc(C)cc2N)OC1(C)C
InChIInChI=1S/C12H16BNO2/c1-8-5-6-10(11(14)7-8)13-15-9(2)12(3,4)16-13/h5-7H,2,14H2,1,3-4H3
InChIKeyOMUUAVXXOIJZEV-UHFFFAOYSA-N
XLogP1.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-
CID 112236
4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734620
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734652
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734655
4-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)aniline
CID 58452920
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 16086089
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
CID 17750242
2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 17906172
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)aniline
CID 66587508
(3-Amino-5-fluoro-2-methylphenyl)boronic acid pinacol ester
CID 86731003
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 17750210
3-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 44755207

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline?
The IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline (CID 66806019) is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline.
What is the SMILES notation for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline?
The canonical SMILES for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline is C=C1OB(c2ccc(C)cc2N)OC1(C)C.
What is the InChIKey of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline?
The InChIKey is OMUUAVXXOIJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c1-8-5-6-10(11(14)7-8)13-15-9(2)12(3,4)16-13/h5-7H,2,14H2,1,3-4H3.
What are the key properties of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline?
2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline has a molecular weight of 217.08 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline is sourced from PubChem (CID 66806019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).