2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol

C22H31NO3 — CID 20544935

IUPAC2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol
SMILESOCCN(CCO)CCCCOc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C22H31NO3/c24-17-15-23(16-18-25)14-4-5-19-26-22-12-10-21(11-13-22)9-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,24-25H,4-5,8-9,14-19H2
InChIKeyIVLVQROJKNZUCL-UHFFFAOYSA-N
MW357.49 g/mol
LogP2.92
Rot. Bonds13

About 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol

2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol (PubChem CID 20544935) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol
PubChem CID20544935
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol
SMILESOCCN(CCO)CCCCOc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C22H31NO3/c24-17-15-23(16-18-25)14-4-5-19-26-22-12-10-21(11-13-22)9-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,24-25H,4-5,8-9,14-19H2
InChIKeyIVLVQROJKNZUCL-UHFFFAOYSA-N
XLogP2.92
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]ethanol
CID 29761
2-[2-hydroxyethyl(5-phenylpentyl)amino]ethanol
CID 18933224
2-[butyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689302
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
2-[ethyl(4-phenylbutyl)amino]ethanol
CID 114334503
2-[2-(4-aminophenoxy)ethyl-benzylamino]ethanol
CID 62114756
1-ethyl-4-hexoxybenzene;2-[2-hydroxyethyl(propyl)amino]ethanol
CID 143268101
2-[(3-phenylmethoxyphenyl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689958
2-[3-phenoxypropyl(prop-2-enyl)amino]ethanol
CID 113237465
2-[2-(3-fluorophenoxy)ethyl-(2-phenylethyl)amino]ethanol
CID 86942952
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol (CID 20544935) is 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol is OCCN(CCO)CCCCOc1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol?
The InChIKey is IVLVQROJKNZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c24-17-15-23(16-18-25)14-4-5-19-26-22-12-10-21(11-13-22)9-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,24-25H,4-5,8-9,14-19H2.
What are the key properties of 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol?
2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol has a molecular weight of 357.49 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[4-[4-(2-phenylethyl)phenoxy]butyl]amino]ethanol is sourced from PubChem (CID 20544935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).