1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate

C22H33NO5 — CID 91403066

IUPAC1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
SMILESCC.COCC(=O)OC.OC(CNCc1ccccc1)COc1ccccc1
InChIInChI=1S/C16H19NO2.C4H8O3.C2H6/c18-15(13-19-16-9-5-2-6-10-16)12-17-11-14-7-3-1-4-8-14;1-6-3-4(5)7-2;1-2/h1-10,15,17-18H,11-13H2;3H2,1-2H3;1-2H3
InChIKeyHREBGDPSOREYOD-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.05
Rot. Bonds9

About 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate

1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate (PubChem CID 91403066) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate.

Molecular Properties

Compound Name1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
PubChem CID91403066
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
SMILESCC.COCC(=O)OC.OC(CNCc1ccccc1)COc1ccccc1
InChIInChI=1S/C16H19NO2.C4H8O3.C2H6/c18-15(13-19-16-9-5-2-6-10-16)12-17-11-14-7-3-1-4-8-14;1-6-3-4(5)7-2;1-2/h1-10,15,17-18H,11-13H2;3H2,1-2H3;1-2H3
InChIKeyHREBGDPSOREYOD-UHFFFAOYSA-N
XLogP3.05
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
CID 2421328

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate?
The IUPAC name of 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate (CID 91403066) is 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate.
What is the SMILES notation for 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate?
The canonical SMILES for 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate is CC.COCC(=O)OC.OC(CNCc1ccccc1)COc1ccccc1.
What is the InChIKey of 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate?
The InChIKey is HREBGDPSOREYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C4H8O3.C2H6/c18-15(13-19-16-9-5-2-6-10-16)12-17-11-14-7-3-1-4-8-14;1-6-3-4(5)7-2;1-2/h1-10,15,17-18H,11-13H2;3H2,1-2H3;1-2H3.
What are the key properties of 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate?
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate has a molecular weight of 391.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate is sourced from PubChem (CID 91403066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).