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

C20H26BNO2 — CID 131399044

IUPAC4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
SMILESCc1ccc(NCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C20H26BNO2/c1-15-9-11-18(12-10-15)22-14-16-7-6-8-17(13-16)21-23-19(2,3)20(4,5)24-21/h6-13,22H,14H2,1-5H3
InChIKeyRGBDVKSIDBQKAN-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.91
Rot. Bonds4

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

4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline (PubChem CID 131399044) has the molecular formula C20H26BNO2 and a molecular weight of 323.25 g/mol. Its IUPAC name is 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
PubChem CID131399044
Molecular FormulaC20H26BNO2
Molecular Weight323.25 g/mol
Exact Mass323.21
IUPAC Name4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
SMILESCc1ccc(NCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C20H26BNO2/c1-15-9-11-18(12-10-15)22-14-16-7-6-8-17(13-16)21-23-19(2,3)20(4,5)24-21/h6-13,22H,14H2,1-5H3
InChIKeyRGBDVKSIDBQKAN-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.91
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

N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158035457
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
N-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
CID 156816664
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline?
The IUPAC name of 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline (CID 131399044) is 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline.
What is the SMILES notation for 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline?
The canonical SMILES for 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline is Cc1ccc(NCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline?
The InChIKey is RGBDVKSIDBQKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO2/c1-15-9-11-18(12-10-15)22-14-16-7-6-8-17(13-16)21-23-19(2,3)20(4,5)24-21/h6-13,22H,14H2,1-5H3.
What are the key properties of 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline?
4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline has a molecular weight of 323.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline is sourced from PubChem (CID 131399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).