4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol

C25H37NO3 — CID 71315361

IUPAC4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol
SMILESCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H37NO3/c1-21-19-23(14-15-24(21)27)25(28)20-26-16-8-2-3-9-17-29-18-10-7-13-22-11-5-4-6-12-22/h4-6,11-12,14-15,19,25-28H,2-3,7-10,13,16-18,20H2,1H3
InChIKeyCRLOZJFZHGTJNG-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.92
Rot. Bonds15

About 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol

4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol (PubChem CID 71315361) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol
PubChem CID71315361
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol
SMILESCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H37NO3/c1-21-19-23(14-15-24(21)27)25(28)20-26-16-8-2-3-9-17-29-18-10-7-13-22-11-5-4-6-12-22/h4-6,11-12,14-15,19,25-28H,2-3,7-10,13,16-18,20H2,1H3
InChIKeyCRLOZJFZHGTJNG-UHFFFAOYSA-N
XLogP4.92
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol?
The IUPAC name of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol (CID 71315361) is 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol.
What is the SMILES notation for 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol?
The canonical SMILES for 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol is Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.
What is the InChIKey of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol?
The InChIKey is CRLOZJFZHGTJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3/c1-21-19-23(14-15-24(21)27)25(28)20-26-16-8-2-3-9-17-29-18-10-7-13-22-11-5-4-6-12-22/h4-6,11-12,14-15,19,25-28H,2-3,7-10,13,16-18,20H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol?
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol has a molecular weight of 399.58 g/mol, XLogP of 4.92, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylphenol is sourced from PubChem (CID 71315361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).