1-benzyl-4-methylazetidine-2-carbaldehyde

C12H15NO — CID 59908727

IUPAC1-benzyl-4-methylazetidine-2-carbaldehyde
SMILESCC1CC(C=O)N1Cc1ccccc1
InChIInChI=1S/C12H15NO/c1-10-7-12(9-14)13(10)8-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3
InChIKeyRYQUWILHPWSULV-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.85
Rot. Bonds3

About 1-benzyl-4-methylazetidine-2-carbaldehyde

1-benzyl-4-methylazetidine-2-carbaldehyde (PubChem CID 59908727) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-benzyl-4-methylazetidine-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-methylazetidine-2-carbaldehyde
PubChem CID59908727
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-benzyl-4-methylazetidine-2-carbaldehyde
SMILESCC1CC(C=O)N1Cc1ccccc1
InChIInChI=1S/C12H15NO/c1-10-7-12(9-14)13(10)8-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3
InChIKeyRYQUWILHPWSULV-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.85
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

(2S,6S)-1-benzyl-2,6-dimethyl-4-phenylpiperidine
CID 10039279
(2R,3S,4R,6S)-1-benzyl-2,4,6-trimethylpiperidin-3-amine
CID 124710393
(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
CID 59910953
(2S,3S,4S,6R)-1-benzyl-2,3,6-trimethylpiperidin-4-amine
CID 95242050
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 124747563
1-benzyl-2,4,6-trimethylpiperazine;ethane
CID 145145850
3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile
CID 83913156
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
(4S,6S)-1-benzyl-4,6-dimethylpiperidin-3-one
CID 95242128
1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668949
(6R)-1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668948

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylazetidine-2-carbaldehyde?
The IUPAC name of 1-benzyl-4-methylazetidine-2-carbaldehyde (CID 59908727) is 1-benzyl-4-methylazetidine-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-methylazetidine-2-carbaldehyde?
The canonical SMILES for 1-benzyl-4-methylazetidine-2-carbaldehyde is CC1CC(C=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-methylazetidine-2-carbaldehyde?
The InChIKey is RYQUWILHPWSULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10-7-12(9-14)13(10)8-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3.
What are the key properties of 1-benzyl-4-methylazetidine-2-carbaldehyde?
1-benzyl-4-methylazetidine-2-carbaldehyde has a molecular weight of 189.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylazetidine-2-carbaldehyde is sourced from PubChem (CID 59908727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).