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

C17H29BClNO2 — CID 56737701

IUPACN-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride
SMILESCCN(CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl
InChIInChI=1S/C17H28BNO2.ClH/c1-7-19(8-2)13-14-9-11-15(12-10-14)18-20-16(3,4)17(5,6)21-18;/h9-12H,7-8,13H2,1-6H3;1H
InChIKeyXWPFYZSWFZZGIT-UHFFFAOYSA-N
MW325.69 g/mol
LogP3.25
Rot. Bonds5

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

N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride (PubChem CID 56737701) has the molecular formula C17H29BClNO2 and a molecular weight of 325.69 g/mol. Its IUPAC name is N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride
PubChem CID56737701
Molecular FormulaC17H29BClNO2
Molecular Weight325.69 g/mol
Exact Mass325.20
IUPAC NameN-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride
SMILESCCN(CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl
InChIInChI=1S/C17H28BNO2.ClH/c1-7-19(8-2)13-14-9-11-15(12-10-14)18-20-16(3,4)17(5,6)21-18;/h9-12H,7-8,13H2,1-6H3;1H
InChIKeyXWPFYZSWFZZGIT-UHFFFAOYSA-N
XLogP3.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride (CID 56737701) is N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride is CCN(CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.
What is the InChIKey of N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is XWPFYZSWFZZGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO2.ClH/c1-7-19(8-2)13-14-9-11-15(12-10-14)18-20-16(3,4)17(5,6)21-18;/h9-12H,7-8,13H2,1-6H3;1H.
What are the key properties of N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride?
N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 325.69 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 56737701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).