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

C25H36N2O4 — CID 135255316

IUPAC4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
SMILESO=NCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H36N2O4/c28-24-14-13-22(18-23(24)19-27-30)25(29)20-26-15-7-1-2-8-16-31-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-26,28-29H,1-2,6-9,12,15-17,19-20H2
InChIKeyILVUFLDMVIAZOE-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.88
Rot. Bonds17

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

4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol (PubChem CID 135255316) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
PubChem CID135255316
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
SMILESO=NCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C25H36N2O4/c28-24-14-13-22(18-23(24)19-27-30)25(29)20-26-15-7-1-2-8-16-31-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-26,28-29H,1-2,6-9,12,15-17,19-20H2
InChIKeyILVUFLDMVIAZOE-UHFFFAOYSA-N
XLogP4.88
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol (CID 135255316) is 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol is O=NCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.
What is the InChIKey of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol?
The InChIKey is ILVUFLDMVIAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-24-14-13-22(18-23(24)19-27-30)25(29)20-26-15-7-1-2-8-16-31-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-26,28-29H,1-2,6-9,12,15-17,19-20H2.
What are the key properties of 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol?
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol has a molecular weight of 428.57 g/mol, XLogP of 4.88, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol is sourced from PubChem (CID 135255316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).