2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol

C31H34N2O4 — CID 158159373

IUPAC2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol
SMILESNCC(O)c1cccc(OCc2ccccc2)c1.OC1CNCc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C16H17NO2.C15H17NO2/c18-16-10-17-9-13-6-7-14(8-15(13)16)19-11-12-4-2-1-3-5-12;16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-8,16-18H,9-11H2;1-9,15,17H,10-11,16H2
InChIKeyFWBVGRFVMPEPLF-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.66
Rot. Bonds8

About 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol

2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol (PubChem CID 158159373) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol.

Molecular Properties

Compound Name2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol
PubChem CID158159373
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol
SMILESNCC(O)c1cccc(OCc2ccccc2)c1.OC1CNCc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C16H17NO2.C15H17NO2/c18-16-10-17-9-13-6-7-14(8-15(13)16)19-11-12-4-2-1-3-5-12;16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-8,16-18H,9-11H2;1-9,15,17H,10-11,16H2
InChIKeyFWBVGRFVMPEPLF-UHFFFAOYSA-N
XLogP4.66
TPSA96.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
3-phenyl-2-(3-phenylmethoxyphenyl)propan-1-amine
CID 83973248
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(2-cyclopropyl-6-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544336
(2-tert-butyl-6-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 110450193
(4R)-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 166626926
(1S)-2-amino-1-(2-fluoro-5-phenylmethoxyphenyl)ethanol
CID 129361760
7-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 166633236
(1R)-1-(3-phenylmethoxyphenyl)propane-1,3-diamine
CID 171211251
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol?
The IUPAC name of 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol (CID 158159373) is 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol.
What is the SMILES notation for 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol?
The canonical SMILES for 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol is NCC(O)c1cccc(OCc2ccccc2)c1.OC1CNCc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol?
The InChIKey is FWBVGRFVMPEPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C15H17NO2/c18-16-10-17-9-13-6-7-14(8-15(13)16)19-11-12-4-2-1-3-5-12;16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-8,16-18H,9-11H2;1-9,15,17H,10-11,16H2.
What are the key properties of 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol?
2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol has a molecular weight of 498.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-phenylmethoxyphenyl)ethanol;6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol is sourced from PubChem (CID 158159373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).