3-(1-benzylazetidin-3-yl)propanal

C13H17NO — CID 83908522

IUPAC3-(1-benzylazetidin-3-yl)propanal
SMILESO=CCCC1CN(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO/c15-8-4-7-13-10-14(11-13)9-12-5-2-1-3-6-12/h1-3,5-6,8,13H,4,7,9-11H2
InChIKeyRHBFTAITWNCLIH-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.10
Rot. Bonds5

About 3-(1-benzylazetidin-3-yl)propanal

3-(1-benzylazetidin-3-yl)propanal (PubChem CID 83908522) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(1-benzylazetidin-3-yl)propanal.

Molecular Properties

Compound Name3-(1-benzylazetidin-3-yl)propanal
PubChem CID83908522
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3-(1-benzylazetidin-3-yl)propanal
SMILESO=CCCC1CN(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO/c15-8-4-7-13-10-14(11-13)9-12-5-2-1-3-6-12/h1-3,5-6,8,13H,4,7,9-11H2
InChIKeyRHBFTAITWNCLIH-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350
3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
CID 83913183
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-(1-benzyl-4,4-difluoro-5-methylpiperidin-3-yl)acetaldehyde
CID 171525912
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylazetidin-3-yl)propanal?
The IUPAC name of 3-(1-benzylazetidin-3-yl)propanal (CID 83908522) is 3-(1-benzylazetidin-3-yl)propanal.
What is the SMILES notation for 3-(1-benzylazetidin-3-yl)propanal?
The canonical SMILES for 3-(1-benzylazetidin-3-yl)propanal is O=CCCC1CN(Cc2ccccc2)C1.
What is the InChIKey of 3-(1-benzylazetidin-3-yl)propanal?
The InChIKey is RHBFTAITWNCLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-8-4-7-13-10-14(11-13)9-12-5-2-1-3-6-12/h1-3,5-6,8,13H,4,7,9-11H2.
What are the key properties of 3-(1-benzylazetidin-3-yl)propanal?
3-(1-benzylazetidin-3-yl)propanal has a molecular weight of 203.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylazetidin-3-yl)propanal is sourced from PubChem (CID 83908522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).