5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde

C16H23ClNO3+ — CID 7380001

IUPAC5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
SMILESC[C@@H]1C[NH+](CCCOc2ccc(Cl)cc2C=O)C[C@@H](C)O1
InChIInChI=1S/C16H22ClNO3/c1-12-9-18(10-13(2)21-12)6-3-7-20-16-5-4-15(17)8-14(16)11-19/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3/p+1/t12-,13-/m1/s1
InChIKeyQBYARGRXOGBJLA-CHWSQXEVSA-O
MW312.82 g/mol
LogP1.61
Rot. Bonds6

About 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde

5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde (PubChem CID 7380001) has the molecular formula C16H23ClNO3+ and a molecular weight of 312.82 g/mol. Its IUPAC name is 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
PubChem CID7380001
Molecular FormulaC16H23ClNO3+
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
SMILESC[C@@H]1C[NH+](CCCOc2ccc(Cl)cc2C=O)C[C@@H](C)O1
InChIInChI=1S/C16H22ClNO3/c1-12-9-18(10-13(2)21-12)6-3-7-20-16-5-4-15(17)8-14(16)11-19/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3/p+1/t12-,13-/m1/s1
InChIKeyQBYARGRXOGBJLA-CHWSQXEVSA-O
XLogP1.61
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181334
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
(2R,6S)-4-[3-(4-chloronaphthalen-1-yl)oxypropyl]-2,6-dimethylmorpholin-4-ium
CID 2183058
5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
(2R,6S)-4-[2-(4-chloronaphthalen-1-yl)oxyethyl]-2,6-dimethylmorpholin-4-ium
CID 7242955
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
5-chloro-2-pent-3-ynoxybenzaldehyde
CID 104744169

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde (CID 7380001) is 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde is C[C@@H]1C[NH+](CCCOc2ccc(Cl)cc2C=O)C[C@@H](C)O1.
What is the InChIKey of 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde?
The InChIKey is QBYARGRXOGBJLA-CHWSQXEVSA-O. The full InChI is InChI=1S/C16H22ClNO3/c1-12-9-18(10-13(2)21-12)6-3-7-20-16-5-4-15(17)8-14(16)11-19/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3/p+1/t12-,13-/m1/s1.
What are the key properties of 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde?
5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde has a molecular weight of 312.82 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde is sourced from PubChem (CID 7380001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).