2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

C25H37NO4 — CID 6604001

IUPAC2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
SMILESOCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1
InChIKeyGIIZNNXWQWCKIB-VWLOTQADSA-N
MW415.57 g/mol
LogP4.11
Rot. Bonds16

About 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol (PubChem CID 6604001) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
PubChem CID6604001
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
SMILESOCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1
InChIKeyGIIZNNXWQWCKIB-VWLOTQADSA-N
XLogP4.11
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol (CID 6604001) is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol is OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
The InChIKey is GIIZNNXWQWCKIB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1.
What are the key properties of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol has a molecular weight of 415.57 g/mol, XLogP of 4.11, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol is sourced from PubChem (CID 6604001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).