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

C17H28BNO2 — CID 53216792

IUPACN-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-10-9-11-15(12-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
InChIKeyYWPHHGVOGGSELW-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.83
Rot. Bonds5

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

N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine (PubChem CID 53216792) has the molecular formula C17H28BNO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
PubChem CID53216792
Molecular FormulaC17H28BNO2
Molecular Weight289.23 g/mol
Exact Mass289.22
IUPAC NameN-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-10-9-11-15(12-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
InChIKeyYWPHHGVOGGSELW-UHFFFAOYSA-N
XLogP2.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

{2-[(Dimethylamino)methyl]phenyl}boronic acid
CID 2734345
4-((Morpholino)methyl)phenylboronic acid pinacol ester
CID 2795502
(2-(pyrrolidin-1-ylmethyl)phenyl)boronic Acid
CID 11550215
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
2-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 46739231
2-[4-(Azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46872199
4-Aminomethylphenylboronic acid pinacol ester
CID 2773208
N-benzyl-N-(tert-butylperoxymethyl)-3,7-dimethyloct-6-en-1-amine
CID 44312787
Bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide
CID 56589514
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine
CID 2795578
4-((N,N-Dimethylamino)methyl)phenylboronic acid pinacol ester
CID 3460459
3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 3803620

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine (CID 53216792) is N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine is CCN(CC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
The InChIKey is YWPHHGVOGGSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-10-9-11-15(12-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3.
What are the key properties of N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine has a molecular weight of 289.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 53216792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).