(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium

C19H31ClNO2+ — CID 2183415

IUPAC(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@@H]1C[NH+](CCCOc2ccc(Cl)cc2C(C)(C)C)C[C@@H](C)O1
InChIInChI=1S/C19H30ClNO2/c1-14-12-21(13-15(2)23-14)9-6-10-22-18-8-7-16(20)11-17(18)19(3,4)5/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3/p+1/t14-,15-/m1/s1
InChIKeyXLYSZANINBJJJD-HUUCEWRRSA-O
MW340.92 g/mol
LogP3.10
Rot. Bonds5

About (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium

(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2183415) has the molecular formula C19H31ClNO2+ and a molecular weight of 340.92 g/mol. Its IUPAC name is (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2183415
Molecular FormulaC19H31ClNO2+
Molecular Weight340.92 g/mol
Exact Mass340.20
IUPAC Name(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@@H]1C[NH+](CCCOc2ccc(Cl)cc2C(C)(C)C)C[C@@H](C)O1
InChIInChI=1S/C19H30ClNO2/c1-14-12-21(13-15(2)23-14)9-6-10-22-18-8-7-16(20)11-17(18)19(3,4)5/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3/p+1/t14-,15-/m1/s1
InChIKeyXLYSZANINBJJJD-HUUCEWRRSA-O
XLogP3.10
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium with MolForge

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Related Compounds

(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181334
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
CID 7380001
4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholine
CID 2935442
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
(2R,6S)-4-[2-(4-chloronaphthalen-1-yl)oxyethyl]-2,6-dimethylmorpholin-4-ium
CID 7242955
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium (CID 2183415) is (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium is C[C@@H]1C[NH+](CCCOc2ccc(Cl)cc2C(C)(C)C)C[C@@H](C)O1.
What is the InChIKey of (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is XLYSZANINBJJJD-HUUCEWRRSA-O. The full InChI is InChI=1S/C19H30ClNO2/c1-14-12-21(13-15(2)23-14)9-6-10-22-18-8-7-16(20)11-17(18)19(3,4)5/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3/p+1/t14-,15-/m1/s1.
What are the key properties of (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium?
(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 340.92 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2183415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).