2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine

C60H68B4N4O6 — CID 158758252

IUPAC2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine
SMILESNCCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN)c3ccccc3)cc2)cc1.NCCOB(c1ccccc1)c1cccc(COCc2cccc(B(OCCN)c3ccccc3)c2)c1
InChIInChI=1S/2C30H34B2N2O3/c33-17-19-36-31(27-11-3-1-4-12-27)29-15-7-9-25(21-29)23-35-24-26-10-8-16-30(22-26)32(37-20-18-34)28-13-5-2-6-14-28;33-19-21-36-31(27-7-3-1-4-8-27)29-15-11-25(12-16-29)23-35-24-26-13-17-30(18-14-26)32(37-22-20-34)28-9-5-2-6-10-28/h1-16,21-22H,17-20,23-24,33-34H2;1-18H,19-24,33-34H2
InChIKeyIOIQIZPKKDCTLQ-UHFFFAOYSA-N
MW984.47 g/mol
LogP3.13
Rot. Bonds28

About 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine

2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine (PubChem CID 158758252) has the molecular formula C60H68B4N4O6 and a molecular weight of 984.47 g/mol. Its IUPAC name is 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine.

Molecular Properties

Compound Name2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine
PubChem CID158758252
Molecular FormulaC60H68B4N4O6
Molecular Weight984.47 g/mol
Exact Mass984.55
IUPAC Name2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine
SMILESNCCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN)c3ccccc3)cc2)cc1.NCCOB(c1ccccc1)c1cccc(COCc2cccc(B(OCCN)c3ccccc3)c2)c1
InChIInChI=1S/2C30H34B2N2O3/c33-17-19-36-31(27-11-3-1-4-12-27)29-15-7-9-25(21-29)23-35-24-26-10-8-16-30(22-26)32(37-20-18-34)28-13-5-2-6-14-28;33-19-21-36-31(27-7-3-1-4-8-27)29-15-11-25(12-16-29)23-35-24-26-13-17-30(18-14-26)32(37-22-20-34)28-9-5-2-6-10-28/h1-16,21-22H,17-20,23-24,33-34H2;1-18H,19-24,33-34H2
InChIKeyIOIQIZPKKDCTLQ-UHFFFAOYSA-N
XLogP3.13
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500984.47
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine with MolForge

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Related Compounds

2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
CID 58414178
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine;methane
CID 162089768
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
ethane;2-phenylmethoxyethanamine
CID 142016503
2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane
CID 158438242
2-[phenyl(phosphanyl)boranyl]oxyethanamine
CID 140793311
CID 66734377
CID 66734377
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
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
4-(phenylmethoxymethyl)aniline
CID 11701294
1-ethenyl-3-(phenylmethoxymethyl)benzene
CID 10443616
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine?
The IUPAC name of 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) is 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine.
What is the SMILES notation for 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine?
The canonical SMILES for 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine is NCCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN)c3ccccc3)cc2)cc1.NCCOB(c1ccccc1)c1cccc(COCc2cccc(B(OCCN)c3ccccc3)c2)c1.
What is the InChIKey of 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine?
The InChIKey is IOIQIZPKKDCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H34B2N2O3/c33-17-19-36-31(27-11-3-1-4-12-27)29-15-7-9-25(21-29)23-35-24-26-10-8-16-30(22-26)32(37-20-18-34)28-13-5-2-6-14-28;33-19-21-36-31(27-7-3-1-4-8-27)29-15-11-25(12-16-29)23-35-24-26-13-17-30(18-14-26)32(37-22-20-34)28-9-5-2-6-10-28/h1-16,21-22H,17-20,23-24,33-34H2;1-18H,19-24,33-34H2.
What are the key properties of 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine?
2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine has a molecular weight of 984.47 g/mol, XLogP of 3.13, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine is sourced from PubChem (CID 158758252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).