3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal

C20H23ClN2O — CID 137468256

IUPAC3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal
SMILESCNC1(CCC=O)CN(c2ccc(-c3ccc(C)cc3Cl)cc2)C1
InChIInChI=1S/C20H23ClN2O/c1-15-4-9-18(19(21)12-15)16-5-7-17(8-6-16)23-13-20(14-23,22-2)10-3-11-24/h4-9,11-12,22H,3,10,13-14H2,1-2H3
InChIKeyDYTKGJMPDQEAPA-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.07
Rot. Bonds6

About 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal

3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal (PubChem CID 137468256) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal.

Molecular Properties

Compound Name3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal
PubChem CID137468256
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal
SMILESCNC1(CCC=O)CN(c2ccc(-c3ccc(C)cc3Cl)cc2)C1
InChIInChI=1S/C20H23ClN2O/c1-15-4-9-18(19(21)12-15)16-5-7-17(8-6-16)23-13-20(14-23,22-2)10-3-11-24/h4-9,11-12,22H,3,10,13-14H2,1-2H3
InChIKeyDYTKGJMPDQEAPA-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal?
The IUPAC name of 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal (CID 137468256) is 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal.
What is the SMILES notation for 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal?
The canonical SMILES for 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal is CNC1(CCC=O)CN(c2ccc(-c3ccc(C)cc3Cl)cc2)C1.
What is the InChIKey of 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal?
The InChIKey is DYTKGJMPDQEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-15-4-9-18(19(21)12-15)16-5-7-17(8-6-16)23-13-20(14-23,22-2)10-3-11-24/h4-9,11-12,22H,3,10,13-14H2,1-2H3.
What are the key properties of 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal?
3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal has a molecular weight of 342.87 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal is sourced from PubChem (CID 137468256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).