2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine

C47H54B3N3O4 — CID 10169371

IUPAC2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine
SMILESNCCOB(c1ccccc1)c1ccc(CCOC(Cc2ccc(B(OCCN)c3ccccc3)cc2)Cc2ccccc2B(OCCN)c2ccccc2)cc1
InChIInChI=1S/C47H54B3N3O4/c51-29-33-55-48(41-13-4-1-5-14-41)44-24-20-38(21-25-44)28-32-54-46(36-39-22-26-45(27-23-39)49(56-34-30-52)42-15-6-2-7-16-42)37-40-12-10-11-19-47(40)50(57-35-31-53)43-17-8-3-9-18-43/h1-27,46H,28-37,51-53H2
InChIKeyGIDSQYUIOLUEFS-UHFFFAOYSA-N
MW757.40 g/mol
LogP2.34
Rot. Bonds23

About 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine

2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine (PubChem CID 10169371) has the molecular formula C47H54B3N3O4 and a molecular weight of 757.40 g/mol. Its IUPAC name is 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine.

Molecular Properties

Compound Name2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine
PubChem CID10169371
Molecular FormulaC47H54B3N3O4
Molecular Weight757.40 g/mol
Exact Mass757.44
IUPAC Name2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine
SMILESNCCOB(c1ccccc1)c1ccc(CCOC(Cc2ccc(B(OCCN)c3ccccc3)cc2)Cc2ccccc2B(OCCN)c2ccccc2)cc1
InChIInChI=1S/C47H54B3N3O4/c51-29-33-55-48(41-13-4-1-5-14-41)44-24-20-38(21-25-44)28-32-54-46(36-39-22-26-45(27-23-39)49(56-34-30-52)42-15-6-2-7-16-42)37-40-12-10-11-19-47(40)50(57-35-31-53)43-17-8-3-9-18-43/h1-27,46H,28-37,51-53H2
InChIKeyGIDSQYUIOLUEFS-UHFFFAOYSA-N
XLogP2.34
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine with MolForge

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Related Compounds

2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
CID 58414178
2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine
CID 87259281
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine;methane
CID 162089768
2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine
CID 158758252
2-[phenyl(phosphanyl)boranyl]oxyethanamine
CID 140793311
2-(2-aminoethoxy)-4-phenylbutanoic acid
CID 82352626
1-methoxy-4-[2-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]oxy-4-phenylbutyl]benzene
CID 130301426
2-(1-amino-3-phenylpropan-2-yl)oxyethanol
CID 103376743
2-(2-phenylethoxy)-N-propan-2-ylbutan-1-amine
CID 115002161
2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine
CID 134812691
[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate
CID 59273393
2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine
CID 88903263

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine?
The IUPAC name of 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine (CID 10169371) is 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine.
What is the SMILES notation for 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine?
The canonical SMILES for 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine is NCCOB(c1ccccc1)c1ccc(CCOC(Cc2ccc(B(OCCN)c3ccccc3)cc2)Cc2ccccc2B(OCCN)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine?
The InChIKey is GIDSQYUIOLUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54B3N3O4/c51-29-33-55-48(41-13-4-1-5-14-41)44-24-20-38(21-25-44)28-32-54-46(36-39-22-26-45(27-23-39)49(56-34-30-52)42-15-6-2-7-16-42)37-40-12-10-11-19-47(40)50(57-35-31-53)43-17-8-3-9-18-43/h1-27,46H,28-37,51-53H2.
What are the key properties of 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine?
2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine has a molecular weight of 757.40 g/mol, XLogP of 2.34, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine is sourced from PubChem (CID 10169371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).