2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde

C13H17NO — CID 123968798

IUPAC2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
SMILESCC1CN(Cc2ccccc2)C1CC=O
InChIInChI=1S/C13H17NO/c1-11-9-14(13(11)7-8-15)10-12-5-3-2-4-6-12/h2-6,8,11,13H,7,9-10H2,1H3
InChIKeyNUFDCKGVRFDLFC-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.10
Rot. Bonds4

About 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde

2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde (PubChem CID 123968798) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
PubChem CID123968798
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
SMILESCC1CN(Cc2ccccc2)C1CC=O
InChIInChI=1S/C13H17NO/c1-11-9-14(13(11)7-8-15)10-12-5-3-2-4-6-12/h2-6,8,11,13H,7,9-10H2,1H3
InChIKeyNUFDCKGVRFDLFC-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
2-(1,4-dibenzylpiperazin-2-yl)acetaldehyde
CID 22709781
(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 11658718
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
(2R,3S,4S,5S)-1-benzyl-2,4,5-trimethylpiperidin-3-amine
CID 124709573
2-(1-benzyl-4,4-difluoro-5-methylpiperidin-3-yl)acetaldehyde
CID 171525912
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
N-[2-(1-benzyl-3-methylazetidin-2-yl)ethyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine
CID 123465142
(5R,6S)-1-benzyl-5,6-dimethylpiperidin-3-one
CID 124709041
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde?
The IUPAC name of 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde (CID 123968798) is 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde.
What is the SMILES notation for 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde?
The canonical SMILES for 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde is CC1CN(Cc2ccccc2)C1CC=O.
What is the InChIKey of 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde?
The InChIKey is NUFDCKGVRFDLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-11-9-14(13(11)7-8-15)10-12-5-3-2-4-6-12/h2-6,8,11,13H,7,9-10H2,1H3.
What are the key properties of 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde?
2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde is sourced from PubChem (CID 123968798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).