N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid

C14H24BNO4 — CID 58027551

IUPACN-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid
SMILESCB(O)NCCC(O)c1cccc(OCCCCO)c1
InChIInChI=1S/C14H24BNO4/c1-15(19)16-8-7-14(18)12-5-4-6-13(11-12)20-10-3-2-9-17/h4-6,11,14,16-19H,2-3,7-10H2,1H3
InChIKeyZMEKAKQSYYCQGS-UHFFFAOYSA-N
MW281.16 g/mol
LogP0.96
Rot. Bonds10

About N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid

N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid (PubChem CID 58027551) has the molecular formula C14H24BNO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid
PubChem CID58027551
Molecular FormulaC14H24BNO4
Molecular Weight281.16 g/mol
Exact Mass281.18
IUPAC NameN-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid
SMILESCB(O)NCCC(O)c1cccc(OCCCCO)c1
InChIInChI=1S/C14H24BNO4/c1-15(19)16-8-7-14(18)12-5-4-6-13(11-12)20-10-3-2-9-17/h4-6,11,14,16-19H,2-3,7-10H2,1H3
InChIKeyZMEKAKQSYYCQGS-UHFFFAOYSA-N
XLogP0.96
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid?
The IUPAC name of N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid (CID 58027551) is N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid?
The canonical SMILES for N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid is CB(O)NCCC(O)c1cccc(OCCCCO)c1.
What is the InChIKey of N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid?
The InChIKey is ZMEKAKQSYYCQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO4/c1-15(19)16-8-7-14(18)12-5-4-6-13(11-12)20-10-3-2-9-17/h4-6,11,14,16-19H,2-3,7-10H2,1H3.
What are the key properties of N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid?
N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid has a molecular weight of 281.16 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid is sourced from PubChem (CID 58027551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).