2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine

C16H20BNO — CID 58414178

IUPAC2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
SMILESCCc1ccc(B(OCCN)c2ccccc2)cc1
InChIInChI=1S/C16H20BNO/c1-2-14-8-10-16(11-9-14)17(19-13-12-18)15-6-4-3-5-7-15/h3-11H,2,12-13,18H2,1H3
InChIKeyVKQMUKDJDDEWTQ-UHFFFAOYSA-N
MW253.15 g/mol
LogP1.33
Rot. Bonds6

About 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine

2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine (PubChem CID 58414178) has the molecular formula C16H20BNO and a molecular weight of 253.15 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine.

Molecular Properties

Compound Name2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
PubChem CID58414178
Molecular FormulaC16H20BNO
Molecular Weight253.15 g/mol
Exact Mass253.16
IUPAC Name2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
SMILESCCc1ccc(B(OCCN)c2ccccc2)cc1
InChIInChI=1S/C16H20BNO/c1-2-14-8-10-16(11-9-14)17(19-13-12-18)15-6-4-3-5-7-15/h3-11H,2,12-13,18H2,1H3
InChIKeyVKQMUKDJDDEWTQ-UHFFFAOYSA-N
XLogP1.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.33
H-Bond Donors ≤ 51
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-[(4-ethylphenyl)-phenylboranyl]oxyethanamine?
The IUPAC name of 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine (CID 58414178) is 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine.
What is the SMILES notation for 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine?
The canonical SMILES for 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine is CCc1ccc(B(OCCN)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine?
The InChIKey is VKQMUKDJDDEWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO/c1-2-14-8-10-16(11-9-14)17(19-13-12-18)15-6-4-3-5-7-15/h3-11H,2,12-13,18H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine?
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine has a molecular weight of 253.15 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine is sourced from PubChem (CID 58414178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).