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

C15H24BNO2 — CID 91100349

IUPACN-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCNCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H24BNO2/c1-14(2)15(3,4)19-16(18-14)13-8-6-7-12(11-13)9-10-17-5/h6-8,11,17H,9-10H2,1-5H3
InChIKeyJXLQXUQKWVROOH-UHFFFAOYSA-N
MW261.17 g/mol
LogP1.75
Rot. Bonds4

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

N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 91100349) has the molecular formula C15H24BNO2 and a molecular weight of 261.17 g/mol. Its IUPAC name is N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID91100349
Molecular FormulaC15H24BNO2
Molecular Weight261.17 g/mol
Exact Mass261.19
IUPAC NameN-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCNCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H24BNO2/c1-14(2)15(3,4)19-16(18-14)13-8-6-7-12(11-13)9-10-17-5/h6-8,11,17H,9-10H2,1-5H3
InChIKeyJXLQXUQKWVROOH-UHFFFAOYSA-N
XLogP1.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 51.75
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

2-Phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 13168364
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
2-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 46739231
4-Aminomethylphenylboronic acid pinacol ester
CID 2773208
4-((N,N-Dimethylamino)methyl)phenylboronic acid pinacol ester
CID 3460459
3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 3803620
(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 16427086
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 16427088
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
Dimethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride
CID 44118821
(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
CID 53217104
N-methyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
CID 53217187

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 91100349) is N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is CNCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is JXLQXUQKWVROOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO2/c1-14(2)15(3,4)19-16(18-14)13-8-6-7-12(11-13)9-10-17-5/h6-8,11,17H,9-10H2,1-5H3.
What are the key properties of N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 261.17 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 91100349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).