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

C15H23BN2O2 — CID 123942499

IUPACN-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILES[H]/N=C(\CNCC)c1ccc(B2OC(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H23BN2O2/c1-5-18-10-14(17)12-6-8-13(9-7-12)16-19-11(2)15(3,4)20-16/h6-9,11,17-18H,5,10H2,1-4H3/b17-14+
InChIKeyZMXHNGLVLZKPLJ-SAPNQHFASA-N
MW274.17 g/mol
LogP1.57
Rot. Bonds5

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

N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 123942499) has the molecular formula C15H23BN2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID123942499
Molecular FormulaC15H23BN2O2
Molecular Weight274.17 g/mol
Exact Mass274.19
IUPAC NameN-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILES[H]/N=C(\CNCC)c1ccc(B2OC(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H23BN2O2/c1-5-18-10-14(17)12-6-8-13(9-7-12)16-19-11(2)15(3,4)20-16/h6-9,11,17-18H,5,10H2,1-4H3/b17-14+
InChIKeyZMXHNGLVLZKPLJ-SAPNQHFASA-N
XLogP1.57
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-isopropyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-2-amine
CID 171855041
Methyl([2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl])amine
CID 75487018
N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 91100349
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
CID 123397133
CID 123588137
CID 123588137
2-imino-N-[2-[methyl(propan-2-yloxy)silyl]ethyl]-2-phenylethanamine
CID 123832087
(E)-N-methoxy-1-phenyl-1-pyrrolidin-2-ylmethanimine
CID 82396551
6-methyl-3-phenyl-5,6-dihydro-4H-1,2,5-oxadiazine
CID 129930043
N-(1-Methylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzeneethanamine
CID 129946443
N-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 157010486

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 123942499) is N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is [H]/N=C(\CNCC)c1ccc(B2OC(C)C(C)(C)O2)cc1.
What is the InChIKey of N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is ZMXHNGLVLZKPLJ-SAPNQHFASA-N. The full InChI is InChI=1S/C15H23BN2O2/c1-5-18-10-14(17)12-6-8-13(9-7-12)16-19-11(2)15(3,4)20-16/h6-9,11,17-18H,5,10H2,1-4H3/b17-14+.
What are the key properties of N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 274.17 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 123942499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).