4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde

C21H23NO — CID 170736665

IUPAC4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde
SMILESCc1cc(C2CN(c3ccc(C4CC4)cc3)C2)cc(C)c1C=O
InChIInChI=1S/C21H23NO/c1-14-9-18(10-15(2)21(14)13-23)19-11-22(12-19)20-7-5-17(6-8-20)16-3-4-16/h5-10,13,16,19H,3-4,11-12H2,1-2H3
InChIKeyYPPOWBIWDQGOMK-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.60
Rot. Bonds4

About 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde

4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde (PubChem CID 170736665) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde
PubChem CID170736665
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde
SMILESCc1cc(C2CN(c3ccc(C4CC4)cc3)C2)cc(C)c1C=O
InChIInChI=1S/C21H23NO/c1-14-9-18(10-15(2)21(14)13-23)19-11-22(12-19)20-7-5-17(6-8-20)16-3-4-16/h5-10,13,16,19H,3-4,11-12H2,1-2H3
InChIKeyYPPOWBIWDQGOMK-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[Ethyl(phenylmethyl)amino]benzaldehyde
CID 282269
6-[4-(Dimethylamino)phenyl]-4-naphthalen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859117
4-[Ethyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]benzaldehyde
CID 122475846
2',4'-Dimethyl-4-(dimethylamino)-chalcone
CID 6163636
2-[4-(Dimethylamino)phenyl]-4-(4-phenylphenyl)benzaldehyde
CID 24858820
2-[4-(Dimethylamino)phenyl]-4-methylbenzaldehyde
CID 24858824
6-[4-(Dimethylamino)phenyl]-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859120
2-[4-(Dimethylamino)phenyl]-4-phenylbenzaldehyde
CID 24859965
6-[4-(Dimethylamino)phenyl]-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24859969
2-[4-(Dimethylamino)phenyl]-4-naphthalen-2-ylbenzaldehyde
CID 44586795
2-[4-(Dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde
CID 44586840
6-Dimethylamino-2-naphthaldehyde
CID 25195386

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde?
The IUPAC name of 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde (CID 170736665) is 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde.
What is the SMILES notation for 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde?
The canonical SMILES for 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde is Cc1cc(C2CN(c3ccc(C4CC4)cc3)C2)cc(C)c1C=O.
What is the InChIKey of 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde?
The InChIKey is YPPOWBIWDQGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-14-9-18(10-15(2)21(14)13-23)19-11-22(12-19)20-7-5-17(6-8-20)16-3-4-16/h5-10,13,16,19H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde?
4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde has a molecular weight of 305.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylbenzaldehyde is sourced from PubChem (CID 170736665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).