(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium

C17H27ClNO3+ — CID 2181771

IUPAC(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESCc1ccc(Cl)c(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C17H26ClNO3/c1-13-4-5-16(18)17(10-13)21-9-8-20-7-6-19-11-14(2)22-15(3)12-19/h4-5,10,14-15H,6-9,11-12H2,1-3H3/p+1/t14-,15-/m1/s1
InChIKeyALNUZSFHDONXIC-HUUCEWRRSA-O
MW328.86 g/mol
LogP1.74
Rot. Bonds7

About (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium

(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2181771) has the molecular formula C17H27ClNO3+ and a molecular weight of 328.86 g/mol. Its IUPAC name is (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2181771
Molecular FormulaC17H27ClNO3+
Molecular Weight328.86 g/mol
Exact Mass328.17
IUPAC Name(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESCc1ccc(Cl)c(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C17H26ClNO3/c1-13-4-5-16(18)17(10-13)21-9-8-20-7-6-19-11-14(2)22-15(3)12-19/h4-5,10,14-15H,6-9,11-12H2,1-3H3/p+1/t14-,15-/m1/s1
InChIKeyALNUZSFHDONXIC-HUUCEWRRSA-O
XLogP1.74
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182873
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
1-chloro-2-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2285628
(2R,6R)-4-[4-(2-chloro-5-methylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2182666
4-[2-(2-chloro-5-methylphenoxy)ethyl]morpholin-4-ium
CID 7460466
(2R,6S)-4-[2-(4-chloronaphthalen-1-yl)oxyethyl]-2,6-dimethylmorpholin-4-ium
CID 7242955
(2R,6R)-4-[2-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413497
4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394525
4-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394522

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (CID 2181771) is (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is Cc1ccc(Cl)c(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1.
What is the InChIKey of (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is ALNUZSFHDONXIC-HUUCEWRRSA-O. The full InChI is InChI=1S/C17H26ClNO3/c1-13-4-5-16(18)17(10-13)21-9-8-20-7-6-19-11-14(2)22-15(3)12-19/h4-5,10,14-15H,6-9,11-12H2,1-3H3/p+1/t14-,15-/m1/s1.
What are the key properties of (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 328.86 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2181771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).