1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol

C16H27NO4 — CID 106988774

IUPAC1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)COc1cc(C)ccc1[C@@H](C)N
InChIInChI=1S/C16H27NO4/c1-11-5-6-15(13(3)17)16(7-11)21-10-14(18)9-20-12(2)8-19-4/h5-7,12-14,18H,8-10,17H2,1-4H3/t12?,13-,14?/m1/s1
InChIKeyAJCHYHHIDDEZOZ-ROKHWSDSSA-N
MW297.40 g/mol
LogP1.81
Rot. Bonds9

About 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106988774) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106988774
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)COc1cc(C)ccc1[C@@H](C)N
InChIInChI=1S/C16H27NO4/c1-11-5-6-15(13(3)17)16(7-11)21-10-14(18)9-20-12(2)8-19-4/h5-7,12-14,18H,8-10,17H2,1-4H3/t12?,13-,14?/m1/s1
InChIKeyAJCHYHHIDDEZOZ-ROKHWSDSSA-N
XLogP1.81
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-aminoethyl)-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988768
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988776
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
CID 114249423
1-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988845
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
1-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-3-methoxypropan-2-ol
CID 63928842
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991081
2-[2-(1-aminoethyl)-5-methylphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63639918
2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
CID 63650862
2-[2-[2-(1-aminoethyl)-5-methylphenoxy]ethoxy]ethanol
CID 63639091
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106988774) is 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)COc1cc(C)ccc1[C@@H](C)N.
What is the InChIKey of 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is AJCHYHHIDDEZOZ-ROKHWSDSSA-N. The full InChI is InChI=1S/C16H27NO4/c1-11-5-6-15(13(3)17)16(7-11)21-10-14(18)9-20-12(2)8-19-4/h5-7,12-14,18H,8-10,17H2,1-4H3/t12?,13-,14?/m1/s1.
What are the key properties of 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 297.40 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106988774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).