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

C16H26BNO2 — CID 157010486

IUPACN-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCCNCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H26BNO2/c1-6-18-12-11-13-7-9-14(10-8-13)17-19-15(2,3)16(4,5)20-17/h7-10,18H,6,11-12H2,1-5H3
InChIKeyNZQWPEKOIKNLKS-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.14
Rot. Bonds5

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

N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 157010486) has the molecular formula C16H26BNO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID157010486
Molecular FormulaC16H26BNO2
Molecular Weight275.20 g/mol
Exact Mass275.21
IUPAC NameN-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCCNCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H26BNO2/c1-6-18-12-11-13-7-9-14(10-8-13)17-19-15(2,3)16(4,5)20-17/h7-10,18H,6,11-12H2,1-5H3
InChIKeyNZQWPEKOIKNLKS-UHFFFAOYSA-N
XLogP2.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-{[4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
CID 18525779
1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine
CID 18525872
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
CID 53217104

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 157010486) is N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is CCNCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is NZQWPEKOIKNLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO2/c1-6-18-12-11-13-7-9-14(10-8-13)17-19-15(2,3)16(4,5)20-17/h7-10,18H,6,11-12H2,1-5H3.
What are the key properties of N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 275.20 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 157010486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).