N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine

C19H26BFN2O — CID 58413908

IUPACN'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine
SMILESCCc1ccc(B(OCCNCCN)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C19H26BFN2O/c1-3-16-5-8-17(9-6-16)20(24-13-12-23-11-10-22)18-7-4-15(2)19(21)14-18/h4-9,14,23H,3,10-13,22H2,1-2H3
InChIKeyJRTVQDMOHHIAHP-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.37
Rot. Bonds9

About N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine

N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine (PubChem CID 58413908) has the molecular formula C19H26BFN2O and a molecular weight of 328.24 g/mol. Its IUPAC name is N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine
PubChem CID58413908
Molecular FormulaC19H26BFN2O
Molecular Weight328.24 g/mol
Exact Mass328.21
IUPAC NameN'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine
SMILESCCc1ccc(B(OCCNCCN)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C19H26BFN2O/c1-3-16-5-8-17(9-6-16)20(24-13-12-23-11-10-22)18-7-4-15(2)19(21)14-18/h4-9,14,23H,3,10-13,22H2,1-2H3
InChIKeyJRTVQDMOHHIAHP-UHFFFAOYSA-N
XLogP1.37
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine (CID 58413908) is N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine is CCc1ccc(B(OCCNCCN)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine?
The InChIKey is JRTVQDMOHHIAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BFN2O/c1-3-16-5-8-17(9-6-16)20(24-13-12-23-11-10-22)18-7-4-15(2)19(21)14-18/h4-9,14,23H,3,10-13,22H2,1-2H3.
What are the key properties of N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine?
N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine has a molecular weight of 328.24 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethylphenyl)-(3-fluoro-4-methylphenyl)boranyl]oxyethyl]ethane-1,2-diamine is sourced from PubChem (CID 58413908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).