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

C23H26BNO2 — CID 131735478

IUPACN-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
SMILESCC1(C)OB(c2c(CNc3ccccc3)ccc3ccccc23)OC1(C)C
InChIInChI=1S/C23H26BNO2/c1-22(2)23(3,4)27-24(26-22)21-18(16-25-19-11-6-5-7-12-19)15-14-17-10-8-9-13-20(17)21/h5-15,25H,16H2,1-4H3
InChIKeyOJOKKGMBVUBMDZ-UHFFFAOYSA-N
MW359.28 g/mol
LogP4.75
Rot. Bonds4

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

N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline (PubChem CID 131735478) has the molecular formula C23H26BNO2 and a molecular weight of 359.28 g/mol. Its IUPAC name is N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
PubChem CID131735478
Molecular FormulaC23H26BNO2
Molecular Weight359.28 g/mol
Exact Mass359.21
IUPAC NameN-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
SMILESCC1(C)OB(c2c(CNc3ccccc3)ccc3ccccc23)OC1(C)C
InChIInChI=1S/C23H26BNO2/c1-22(2)23(3,4)27-24(26-22)21-18(16-25-19-11-6-5-7-12-19)15-14-17-10-8-9-13-20(17)21/h5-15,25H,16H2,1-4H3
InChIKeyOJOKKGMBVUBMDZ-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone
CID 11770905
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-[2-(2-methylsulfonylethoxy)naphthalen-1-yl]-1,3,2-dioxaborolane
CID 113249363
trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium
CID 177480059
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate
CID 56776851
4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
CID 131399044
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline
CID 171191337
2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 140793140

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
The IUPAC name of N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline (CID 131735478) is N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline.
What is the SMILES notation for N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
The canonical SMILES for N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline is CC1(C)OB(c2c(CNc3ccccc3)ccc3ccccc23)OC1(C)C.
What is the InChIKey of N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
The InChIKey is OJOKKGMBVUBMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BNO2/c1-22(2)23(3,4)27-24(26-22)21-18(16-25-19-11-6-5-7-12-19)15-14-17-10-8-9-13-20(17)21/h5-15,25H,16H2,1-4H3.
What are the key properties of N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline?
N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline has a molecular weight of 359.28 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline is sourced from PubChem (CID 131735478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).