3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde

C18H27NO2 — CID 99992136

IUPAC3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
SMILESC[C@@H]1CCC[C@@H](C)N1CCCCOc1cccc(C=O)c1
InChIInChI=1S/C18H27NO2/c1-15-7-5-8-16(2)19(15)11-3-4-12-21-18-10-6-9-17(13-18)14-20/h6,9-10,13-16H,3-5,7-8,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyDMMOKWRPHDEISO-HZPDHXFCSA-N
MW289.42 g/mol
LogP3.92
Rot. Bonds7

About 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde

3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde (PubChem CID 99992136) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde.

Molecular Properties

Compound Name3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
PubChem CID99992136
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
SMILESC[C@@H]1CCC[C@@H](C)N1CCCCOc1cccc(C=O)c1
InChIInChI=1S/C18H27NO2/c1-15-7-5-8-16(2)19(15)11-3-4-12-21-18-10-6-9-17(13-18)14-20/h6,9-10,13-16H,3-5,7-8,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyDMMOKWRPHDEISO-HZPDHXFCSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde
CID 99991988
3-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]aniline
CID 43365571
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
3-butoxybenzaldehyde;ethane
CID 91380350
3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde
CID 117051893
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-(cycloheptylmethoxy)benzaldehyde
CID 86637613
3-(3-oxopropoxy)benzaldehyde
CID 63040628

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde?
The IUPAC name of 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde (CID 99992136) is 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde.
What is the SMILES notation for 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde?
The canonical SMILES for 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde is C[C@@H]1CCC[C@@H](C)N1CCCCOc1cccc(C=O)c1.
What is the InChIKey of 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde?
The InChIKey is DMMOKWRPHDEISO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15-7-5-8-16(2)19(15)11-3-4-12-21-18-10-6-9-17(13-18)14-20/h6,9-10,13-16H,3-5,7-8,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde?
3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde has a molecular weight of 289.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde is sourced from PubChem (CID 99992136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).