N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline

C12H18BNO2 — CID 145069362

IUPACN-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCNc1cccc(B2OC(C)C(C)(C)O2)c1
InChIInChI=1S/C12H18BNO2/c1-9-12(2,3)16-13(15-9)10-6-5-7-11(8-10)14-4/h5-9,14H,1-4H3
InChIKeyCVVAFROFIGLQLH-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.64
Rot. Bonds2

About N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline

N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 145069362) has the molecular formula C12H18BNO2 and a molecular weight of 219.09 g/mol. Its IUPAC name is N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID145069362
Molecular FormulaC12H18BNO2
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC NameN-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCNc1cccc(B2OC(C)C(C)(C)O2)c1
InChIInChI=1S/C12H18BNO2/c1-9-12(2,3)16-13(15-9)10-6-5-7-11(8-10)14-4/h5-9,14H,1-4H3
InChIKeyCVVAFROFIGLQLH-UHFFFAOYSA-N
XLogP1.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 145069362) is N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline is CNc1cccc(B2OC(C)C(C)(C)O2)c1.
What is the InChIKey of N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is CVVAFROFIGLQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2/c1-9-12(2,3)16-13(15-9)10-6-5-7-11(8-10)14-4/h5-9,14H,1-4H3.
What are the key properties of N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 219.09 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 145069362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).