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

C24H28BNO2 — CID 66795850

IUPAC2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
SMILESCc1ccccc1NCc1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H28BNO2/c1-17-10-6-9-13-21(17)26-16-19-15-14-18-11-7-8-12-20(18)22(19)25-27-23(2,3)24(4,5)28-25/h6-15,26H,16H2,1-5H3
InChIKeyRYCKQAGIYIZSSM-UHFFFAOYSA-N
MW373.31 g/mol
LogP5.06
Rot. Bonds4

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

2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline (PubChem CID 66795850) has the molecular formula C24H28BNO2 and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
PubChem CID66795850
Molecular FormulaC24H28BNO2
Molecular Weight373.31 g/mol
Exact Mass373.22
IUPAC Name2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
SMILESCc1ccccc1NCc1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H28BNO2/c1-17-10-6-9-13-21(17)26-16-19-15-14-18-11-7-8-12-20(18)22(19)25-27-23(2,3)24(4,5)28-25/h6-15,26H,16H2,1-5H3
InChIKeyRYCKQAGIYIZSSM-UHFFFAOYSA-N
XLogP5.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.31
LogP ≤ 55.06
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 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
The IUPAC name of 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline (CID 66795850) is 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline.
What is the SMILES notation for 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
The canonical SMILES for 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline is Cc1ccccc1NCc1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
The InChIKey is RYCKQAGIYIZSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BNO2/c1-17-10-6-9-13-21(17)26-16-19-15-14-18-11-7-8-12-20(18)22(19)25-27-23(2,3)24(4,5)28-25/h6-15,26H,16H2,1-5H3.
What are the key properties of 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline has a molecular weight of 373.31 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline is sourced from PubChem (CID 66795850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).