2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine

C34H40B2Cl2N2O3 — CID 67391993

IUPAC2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine
SMILESCNCCOB(c1ccc(C)c(Cl)c1)C(OC(B(OCCNC)c1ccc(C)c(Cl)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40B2Cl2N2O3/c1-25-15-17-29(23-31(25)37)35(41-21-19-39-3)33(27-11-7-5-8-12-27)43-34(28-13-9-6-10-14-28)36(42-22-20-40-4)30-18-16-26(2)32(38)24-30/h5-18,23-24,33-34,39-40H,19-22H2,1-4H3
InChIKeyQQHLWIGGTRSRDJ-UHFFFAOYSA-N
MW617.24 g/mol
LogP5.76
Rot. Bonds16

About 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine

2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine (PubChem CID 67391993) has the molecular formula C34H40B2Cl2N2O3 and a molecular weight of 617.24 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine
PubChem CID67391993
Molecular FormulaC34H40B2Cl2N2O3
Molecular Weight617.24 g/mol
Exact Mass616.26
IUPAC Name2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine
SMILESCNCCOB(c1ccc(C)c(Cl)c1)C(OC(B(OCCNC)c1ccc(C)c(Cl)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40B2Cl2N2O3/c1-25-15-17-29(23-31(25)37)35(41-21-19-39-3)33(27-11-7-5-8-12-27)43-34(28-13-9-6-10-14-28)36(42-22-20-40-4)30-18-16-26(2)32(38)24-30/h5-18,23-24,33-34,39-40H,19-22H2,1-4H3
InChIKeyQQHLWIGGTRSRDJ-UHFFFAOYSA-N
XLogP5.76
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.24
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine (CID 67391993) is 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine is CNCCOB(c1ccc(C)c(Cl)c1)C(OC(B(OCCNC)c1ccc(C)c(Cl)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine?
The InChIKey is QQHLWIGGTRSRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40B2Cl2N2O3/c1-25-15-17-29(23-31(25)37)35(41-21-19-39-3)33(27-11-7-5-8-12-27)43-34(28-13-9-6-10-14-28)36(42-22-20-40-4)30-18-16-26(2)32(38)24-30/h5-18,23-24,33-34,39-40H,19-22H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine?
2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine has a molecular weight of 617.24 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)-[[[(3-chloro-4-methylphenyl)-[2-(methylamino)ethoxy]boranyl]-phenylmethoxy]-phenylmethyl]boranyl]oxy-N-methylethanamine is sourced from PubChem (CID 67391993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).