4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol

C16H27NO4 — CID 20739121

IUPAC4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
SMILESCOCCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C16H27NO4/c1-21-9-5-3-2-4-8-17-11-16(20)13-6-7-15(19)14(10-13)12-18/h6-7,10,16-20H,2-5,8-9,11-12H2,1H3
InChIKeyIMAPXZSXLYOOAQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.71
Rot. Bonds11

About 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol (PubChem CID 20739121) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
PubChem CID20739121
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
SMILESCOCCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C16H27NO4/c1-21-9-5-3-2-4-8-17-11-16(20)13-6-7-15(19)14(10-13)12-18/h6-7,10,16-20H,2-5,8-9,11-12H2,1H3
InChIKeyIMAPXZSXLYOOAQ-UHFFFAOYSA-N
XLogP1.71
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.71
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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Related Compounds

2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 13375593
6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
CID 23352677
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate
CID 23352578
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol (CID 20739121) is 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol is COCCCCCCNCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is IMAPXZSXLYOOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-21-9-5-3-2-4-8-17-11-16(20)13-6-7-15(19)14(10-13)12-18/h6-7,10,16-20H,2-5,8-9,11-12H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 297.40 g/mol, XLogP of 1.71, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 20739121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).