2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol

C18H23NO3 — CID 173131334

IUPAC2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
SMILESOCc1cc(C(O)CNCCCc2ccccc2)ccc1O
InChIInChI=1S/C18H23NO3/c20-13-16-11-15(8-9-17(16)21)18(22)12-19-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-22H,4,7,10,12-13H2
InChIKeyKDOXXZXZEUOHKT-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds8

About 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol (PubChem CID 173131334) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
PubChem CID173131334
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
SMILESOCc1cc(C(O)CNCCCc2ccccc2)ccc1O
InChIInChI=1S/C18H23NO3/c20-13-16-11-15(8-9-17(16)21)18(22)12-19-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-22H,4,7,10,12-13H2
InChIKeyKDOXXZXZEUOHKT-UHFFFAOYSA-N
XLogP2.14
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
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-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
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
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102
6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
CID 23352677

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol (CID 173131334) is 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol is OCc1cc(C(O)CNCCCc2ccccc2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol?
The InChIKey is KDOXXZXZEUOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-13-16-11-15(8-9-17(16)21)18(22)12-19-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-22H,4,7,10,12-13H2.
What are the key properties of 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol?
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol has a molecular weight of 301.39 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol is sourced from PubChem (CID 173131334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).