4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde

C16H21NO2 — CID 173055529

IUPAC4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCN2C[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C16H21NO2/c18-12-13-5-7-15(8-6-13)19-10-2-9-17-11-14-3-1-4-16(14)17/h5-8,12,14,16H,1-4,9-11H2/t14-,16-/m1/s1
InChIKeyGBYMOGUPFSTXID-GDBMZVCRSA-N
MW259.35 g/mol
LogP2.75
Rot. Bonds6

About 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde

4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde (PubChem CID 173055529) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde
PubChem CID173055529
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCN2C[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C16H21NO2/c18-12-13-5-7-15(8-6-13)19-10-2-9-17-11-14-3-1-4-16(14)17/h5-8,12,14,16H,1-4,9-11H2/t14-,16-/m1/s1
InChIKeyGBYMOGUPFSTXID-GDBMZVCRSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.75
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

4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
CID 53230350
N-[4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]phenyl]-2-methoxyacetamide
CID 53236223
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde
CID 6504237
4-(2-cyclohexyloxyethoxy)benzaldehyde
CID 87224596
4-[3-(2,4-dioxoimidazolidin-1-yl)propoxy]benzaldehyde
CID 167995684
4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7379881
4-[4-(oxiran-2-yl)butoxy]benzaldehyde
CID 147953263

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde?
The IUPAC name of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde (CID 173055529) is 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde?
The canonical SMILES for 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde is O=Cc1ccc(OCCCN2C[C@H]3CCC[C@H]32)cc1.
What is the InChIKey of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde?
The InChIKey is GBYMOGUPFSTXID-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H21NO2/c18-12-13-5-7-15(8-6-13)19-10-2-9-17-11-14-3-1-4-16(14)17/h5-8,12,14,16H,1-4,9-11H2/t14-,16-/m1/s1.
What are the key properties of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde?
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde has a molecular weight of 259.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde is sourced from PubChem (CID 173055529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).