(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol

C17H28NO3+ — CID 7428257

IUPAC(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1C
InChIInChI=1S/C17H27NO3/c1-12-5-6-17(7-13(12)2)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3/p+1/t14-,15+,16-/m1/s1
InChIKeyQUVZIQUWTPJJTD-OWCLPIDISA-O
MW294.42 g/mol
LogP0.74
Rot. Bonds5

About (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol

(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol (PubChem CID 7428257) has the molecular formula C17H28NO3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
PubChem CID7428257
Molecular FormulaC17H28NO3+
Molecular Weight294.42 g/mol
Exact Mass294.21
IUPAC Name(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1C
InChIInChI=1S/C17H27NO3/c1-12-5-6-17(7-13(12)2)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3/p+1/t14-,15+,16-/m1/s1
InChIKeyQUVZIQUWTPJJTD-OWCLPIDISA-O
XLogP0.74
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 4137273
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6937831
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7099223
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178989
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 6562394
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol
CID 7165345
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
CID 4134883
1-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenoxy)butan-2-ol
CID 56724974
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-(3,4-dimethylphenoxy)butan-2-ol
CID 35581761

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol (CID 7428257) is (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OC[C@H](O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1C.
What is the InChIKey of (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
The InChIKey is QUVZIQUWTPJJTD-OWCLPIDISA-O. The full InChI is InChI=1S/C17H27NO3/c1-12-5-6-17(7-13(12)2)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3/p+1/t14-,15+,16-/m1/s1.
What are the key properties of (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol has a molecular weight of 294.42 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 7428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).