2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine

C19H25BClNO — CID 58414175

IUPAC2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine
SMILESCCc1ccc(B(OCCN(C)C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H25BClNO/c1-5-16-7-10-17(11-8-16)20(23-13-12-22(3)4)18-9-6-15(2)19(21)14-18/h6-11,14H,5,12-13H2,1-4H3
InChIKeyFYQDPOGFUGIDSQ-UHFFFAOYSA-N
MW329.68 g/mol
LogP2.89
Rot. Bonds7

About 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine

2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine (PubChem CID 58414175) has the molecular formula C19H25BClNO and a molecular weight of 329.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine
PubChem CID58414175
Molecular FormulaC19H25BClNO
Molecular Weight329.68 g/mol
Exact Mass329.17
IUPAC Name2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine
SMILESCCc1ccc(B(OCCN(C)C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H25BClNO/c1-5-16-7-10-17(11-8-16)20(23-13-12-22(3)4)18-9-6-15(2)19(21)14-18/h6-11,14H,5,12-13H2,1-4H3
InChIKeyFYQDPOGFUGIDSQ-UHFFFAOYSA-N
XLogP2.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine (CID 58414175) is 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine is CCc1ccc(B(OCCN(C)C)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine?
The InChIKey is FYQDPOGFUGIDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BClNO/c1-5-16-7-10-17(11-8-16)20(23-13-12-22(3)4)18-9-6-15(2)19(21)14-18/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine?
2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine has a molecular weight of 329.68 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 58414175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).