3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal

C14H19NO2 — CID 117338485

IUPAC3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
SMILESCC(CC=O)c1ccc(OC2CN(C)C2)cc1
InChIInChI=1S/C14H19NO2/c1-11(7-8-16)12-3-5-13(6-4-12)17-14-9-15(2)10-14/h3-6,8,11,14H,7,9-10H2,1-2H3
InChIKeyNBBXWNJZIKZJOJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.07
Rot. Bonds5

About 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal

3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal (PubChem CID 117338485) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal.

Molecular Properties

Compound Name3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
PubChem CID117338485
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
SMILESCC(CC=O)c1ccc(OC2CN(C)C2)cc1
InChIInChI=1S/C14H19NO2/c1-11(7-8-16)12-3-5-13(6-4-12)17-14-9-15(2)10-14/h3-6,8,11,14H,7,9-10H2,1-2H3
InChIKeyNBBXWNJZIKZJOJ-UHFFFAOYSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butan-2-ylphenoxy)-1-methylpyrrolidine;2-methylpropane
CID 176937704
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
3-(4-bromophenoxy)-1-methylazetidine
CID 84703186
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117479478
3-[3-(oxetan-3-yloxy)phenyl]butanal
CID 117314315
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine
CID 117426813
3-(4-iodophenyl)butanal
CID 101197273
(3R)-3-phenylbutanal
CID 10877278
2,6-difluoro-4-(1-methylazetidin-3-yl)oxybenzaldehyde
CID 155475564
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal?
The IUPAC name of 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal (CID 117338485) is 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal.
What is the SMILES notation for 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal?
The canonical SMILES for 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal is CC(CC=O)c1ccc(OC2CN(C)C2)cc1.
What is the InChIKey of 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal?
The InChIKey is NBBXWNJZIKZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(7-8-16)12-3-5-13(6-4-12)17-14-9-15(2)10-14/h3-6,8,11,14H,7,9-10H2,1-2H3.
What are the key properties of 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal?
3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal has a molecular weight of 233.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal is sourced from PubChem (CID 117338485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).