(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol

C17H26ClNO3 — CID 1351789

IUPAC(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESCc1cc(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)cc(C)c1Cl
InChIInChI=1S/C17H26ClNO3/c1-11-5-16(6-12(2)17(11)18)21-10-15(20)9-19-7-13(3)22-14(4)8-19/h5-6,13-15,20H,7-10H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyQGQDKOATNVCHBW-KKUMJFAQSA-N
MW327.85 g/mol
LogP2.81
Rot. Bonds5

About (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol

(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol (PubChem CID 1351789) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
PubChem CID1351789
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESCc1cc(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)cc(C)c1Cl
InChIInChI=1S/C17H26ClNO3/c1-11-5-16(6-12(2)17(11)18)21-10-15(20)9-19-7-13(3)22-14(4)8-19/h5-6,13-15,20H,7-10H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyQGQDKOATNVCHBW-KKUMJFAQSA-N
XLogP2.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol with MolForge

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 21237837
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 99807467
1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237688
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 21237900
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 7428342
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7150363
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6981695
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
1-(2,6-dimethylmorpholin-4-yl)-3-(3-fluorophenoxy)propan-2-ol
CID 59563430
1-(2,6-dimethylmorpholin-4-yl)-3-[2-(3,4-dimethylphenoxy)ethoxy]propan-2-ol
CID 18590100
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol (CID 1351789) is (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol is Cc1cc(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)cc(C)c1Cl.
What is the InChIKey of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The InChIKey is QGQDKOATNVCHBW-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H26ClNO3/c1-11-5-16(6-12(2)17(11)18)21-10-15(20)9-19-7-13(3)22-14(4)8-19/h5-6,13-15,20H,7-10H2,1-4H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol has a molecular weight of 327.85 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol is sourced from PubChem (CID 1351789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).