2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine

C32H38B2N2O3 — CID 67391923

IUPAC2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOB(c1ccccc1)c1ccccc1Oc1ccccc1B(OCCN(C)C)c1ccccc1
InChIInChI=1S/C32H38B2N2O3/c1-35(2)23-25-37-33(27-15-7-5-8-16-27)29-19-11-13-21-31(29)39-32-22-14-12-20-30(32)34(38-26-24-36(3)4)28-17-9-6-10-18-28/h5-22H,23-26H2,1-4H3
InChIKeyIGEHMXFBAUYZNS-UHFFFAOYSA-N
MW520.29 g/mol
LogP2.85
Rot. Bonds14

About 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine

2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine (PubChem CID 67391923) has the molecular formula C32H38B2N2O3 and a molecular weight of 520.29 g/mol. Its IUPAC name is 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
PubChem CID67391923
Molecular FormulaC32H38B2N2O3
Molecular Weight520.29 g/mol
Exact Mass520.31
IUPAC Name2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOB(c1ccccc1)c1ccccc1Oc1ccccc1B(OCCN(C)C)c1ccccc1
InChIInChI=1S/C32H38B2N2O3/c1-35(2)23-25-37-33(27-15-7-5-8-16-27)29-19-11-13-21-31(29)39-32-22-14-12-20-30(32)34(38-26-24-36(3)4)28-17-9-6-10-18-28/h5-22H,23-26H2,1-4H3
InChIKeyIGEHMXFBAUYZNS-UHFFFAOYSA-N
XLogP2.85
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane
CID 159130335
2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane
CID 158438242
2-[2-(dimethylamino)ethoxy-diphenylsilyl]oxy-N,N-dimethylethanamine
CID 23278623
2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine
CID 58414175
2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
CID 58413882
2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine
CID 143940897
N,N-dimethyl-3-(2-phenylphenoxy)propan-1-amine
CID 2184471
2-diphenylalumanyloxy-N,N-dimethylethanamine
CID 16688928
N,N-dimethyl-4-(2-phenylphenoxy)butan-1-amine
CID 2182223
O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187
N,N-dimethyl-4-[2-(1-phenylethyl)phenoxy]butan-1-amine
CID 12660399
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine (CID 67391923) is 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine is CN(C)CCOB(c1ccccc1)c1ccccc1Oc1ccccc1B(OCCN(C)C)c1ccccc1.
What is the InChIKey of 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine?
The InChIKey is IGEHMXFBAUYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38B2N2O3/c1-35(2)23-25-37-33(27-15-7-5-8-16-27)29-19-11-13-21-31(29)39-32-22-14-12-20-30(32)34(38-26-24-36(3)4)28-17-9-6-10-18-28/h5-22H,23-26H2,1-4H3.
What are the key properties of 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine?
2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine has a molecular weight of 520.29 g/mol, XLogP of 2.85, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 67391923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).