[3-(octylamino)phenyl]boronic acid

C14H24BNO2 — CID 70041370

IUPAC[3-(octylamino)phenyl]boronic acid
SMILESCCCCCCCCNc1cccc(B(O)O)c1
InChIInChI=1S/C14H24BNO2/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(12-14)15(17)18/h8-10,12,16-18H,2-7,11H2,1H3
InChIKeyLPIPKMBYBVTQFO-UHFFFAOYSA-N
MW249.16 g/mol
LogP2.14
Rot. Bonds9

About [3-(octylamino)phenyl]boronic acid

[3-(octylamino)phenyl]boronic acid (PubChem CID 70041370) has the molecular formula C14H24BNO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is [3-(octylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(octylamino)phenyl]boronic acid
PubChem CID70041370
Molecular FormulaC14H24BNO2
Molecular Weight249.16 g/mol
Exact Mass249.19
IUPAC Name[3-(octylamino)phenyl]boronic acid
SMILESCCCCCCCCNc1cccc(B(O)O)c1
InChIInChI=1S/C14H24BNO2/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(12-14)15(17)18/h8-10,12,16-18H,2-7,11H2,1H3
InChIKeyLPIPKMBYBVTQFO-UHFFFAOYSA-N
XLogP2.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 52.14
H-Bond Donors ≤ 53
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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Related Compounds

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N-hexyl-3-methoxyaniline
CID 15500485
N-nonadecylaniline
CID 54509054
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-dodecyl-3-methylsulfanylaniline
CID 63489797
N-[3-(octylamino)phenyl]propanamide
CID 43130255
N-hexadecylnaphthalen-2-amine
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N-heptylaniline;hydrate
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Frequently Asked Questions

What is the IUPAC name of [3-(octylamino)phenyl]boronic acid?
The IUPAC name of [3-(octylamino)phenyl]boronic acid (CID 70041370) is [3-(octylamino)phenyl]boronic acid.
What is the SMILES notation for [3-(octylamino)phenyl]boronic acid?
The canonical SMILES for [3-(octylamino)phenyl]boronic acid is CCCCCCCCNc1cccc(B(O)O)c1.
What is the InChIKey of [3-(octylamino)phenyl]boronic acid?
The InChIKey is LPIPKMBYBVTQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO2/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(12-14)15(17)18/h8-10,12,16-18H,2-7,11H2,1H3.
What are the key properties of [3-(octylamino)phenyl]boronic acid?
[3-(octylamino)phenyl]boronic acid has a molecular weight of 249.16 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(octylamino)phenyl]boronic acid is sourced from PubChem (CID 70041370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).