3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal

C13H16ClNO2 — CID 117387535

IUPAC3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal
SMILESCN1CC(Oc2ccc(CCC=O)cc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-15-8-11(9-15)17-13-5-4-10(3-2-6-16)7-12(13)14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyCLFPHFODEAJMGA-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.16
Rot. Bonds5

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

3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal (PubChem CID 117387535) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal.

Molecular Properties

Compound Name3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal
PubChem CID117387535
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal
SMILESCN1CC(Oc2ccc(CCC=O)cc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-15-8-11(9-15)17-13-5-4-10(3-2-6-16)7-12(13)14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyCLFPHFODEAJMGA-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.16
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-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-amine
CID 115005357
3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444677
O-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]hydroxylamine
CID 117395405
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
[1-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]cyclopropyl]methanamine
CID 117420817
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
O-[2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]ethyl]hydroxylamine
CID 117384188
2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]morpholine
CID 117454632
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
CID 117450418
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal?
The IUPAC name of 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal (CID 117387535) is 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal.
What is the SMILES notation for 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal?
The canonical SMILES for 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal is CN1CC(Oc2ccc(CCC=O)cc2Cl)C1.
What is the InChIKey of 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal?
The InChIKey is CLFPHFODEAJMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-8-11(9-15)17-13-5-4-10(3-2-6-16)7-12(13)14/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal?
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal has a molecular weight of 253.73 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal is sourced from PubChem (CID 117387535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).