2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine

C14H18BNO — CID 134812693

IUPAC2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine
SMILESNCCOB(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C14H18BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-5,7-9H,6,10-12,16H2
InChIKeyQTXAJRRVOZCSRA-UHFFFAOYSA-N
MW227.12 g/mol
LogP1.68
Rot. Bonds5

About 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine

2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine (PubChem CID 134812693) has the molecular formula C14H18BNO and a molecular weight of 227.12 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine
PubChem CID134812693
Molecular FormulaC14H18BNO
Molecular Weight227.12 g/mol
Exact Mass227.15
IUPAC Name2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine
SMILESNCCOB(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C14H18BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-5,7-9H,6,10-12,16H2
InChIKeyQTXAJRRVOZCSRA-UHFFFAOYSA-N
XLogP1.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 51.68
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-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine (CID 134812693) is 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine is NCCOB(C1=CC=CCC1)c1ccccc1.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine?
The InChIKey is QTXAJRRVOZCSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-5,7-9H,6,10-12,16H2.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine?
2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine has a molecular weight of 227.12 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl(phenyl)boranyl]oxyethanamine is sourced from PubChem (CID 134812693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).