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

C17H26ClNO4 — CID 7165338

IUPAC(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)COCCOc2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C17H26ClNO4/c1-13-9-19(10-14(2)23-13)11-16(20)12-21-7-8-22-17-5-3-15(18)4-6-17/h3-6,13-14,16,20H,7-12H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyBZTYRRSXABACSU-LZWOXQAQSA-N
MW343.85 g/mol
LogP2.21
Rot. Bonds8

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

(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol (PubChem CID 7165338) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
PubChem CID7165338
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)COCCOc2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C17H26ClNO4/c1-13-9-19(10-14(2)23-13)11-16(20)12-21-7-8-22-17-5-3-15(18)4-6-17/h3-6,13-14,16,20H,7-12H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyBZTYRRSXABACSU-LZWOXQAQSA-N
XLogP2.21
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-3-[2-(3,4-dimethylphenoxy)ethoxy]propan-2-ol
CID 18590100
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-[2-(4-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237688
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
CID 100802808
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 124765058
1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone chloride
CID 53313566
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 1351789
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol (CID 7165338) is (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol is C[C@@H]1CN(C[C@H](O)COCCOc2ccc(Cl)cc2)C[C@H](C)O1.
What is the InChIKey of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The InChIKey is BZTYRRSXABACSU-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H26ClNO4/c1-13-9-19(10-14(2)23-13)11-16(20)12-21-7-8-22-17-5-3-15(18)4-6-17/h3-6,13-14,16,20H,7-12H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol has a molecular weight of 343.85 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol is sourced from PubChem (CID 7165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).