3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde

C17H25NO2 — CID 99991988

IUPAC3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde
SMILESC[C@@H]1CCC[C@H](C)N1CCCOc1cccc(C=O)c1
InChIInChI=1S/C17H25NO2/c1-14-6-3-7-15(2)18(14)10-5-11-20-17-9-4-8-16(12-17)13-19/h4,8-9,12-15H,3,5-7,10-11H2,1-2H3/t14-,15+
InChIKeyWYOIWKKKCRPOMC-GASCZTMLSA-N
MW275.39 g/mol
LogP3.53
Rot. Bonds6

About 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde

3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde (PubChem CID 99991988) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde.

Molecular Properties

Compound Name3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde
PubChem CID99991988
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde
SMILESC[C@@H]1CCC[C@H](C)N1CCCOc1cccc(C=O)c1
InChIInChI=1S/C17H25NO2/c1-14-6-3-7-15(2)18(14)10-5-11-20-17-9-4-8-16(12-17)13-19/h4,8-9,12-15H,3,5-7,10-11H2,1-2H3/t14-,15+
InChIKeyWYOIWKKKCRPOMC-GASCZTMLSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.53
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-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
CID 99992136
3-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]aniline
CID 43365571
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
3-butoxybenzaldehyde;ethane
CID 91380350
3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde
CID 117051893
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
3-(cycloheptylmethoxy)benzaldehyde
CID 86637613
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde?
The IUPAC name of 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde (CID 99991988) is 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde.
What is the SMILES notation for 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde?
The canonical SMILES for 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde is C[C@@H]1CCC[C@H](C)N1CCCOc1cccc(C=O)c1.
What is the InChIKey of 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde?
The InChIKey is WYOIWKKKCRPOMC-GASCZTMLSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-6-3-7-15(2)18(14)10-5-11-20-17-9-4-8-16(12-17)13-19/h4,8-9,12-15H,3,5-7,10-11H2,1-2H3/t14-,15+.
What are the key properties of 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde?
3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde has a molecular weight of 275.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde is sourced from PubChem (CID 99991988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).