2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol

C21H28N2O3 — CID 135596420

IUPAC2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/C[C@H](c2ccc(OC)cc2)N(C)C)c(O)c1
InChIInChI=1S/C21H28N2O3/c1-5-12-26-19-11-8-17(21(24)13-19)14-22-15-20(23(2)3)16-6-9-18(25-4)10-7-16/h6-11,13-14,20,24H,5,12,15H2,1-4H3/b22-14+/t20-/m1/s1
InChIKeyFFAGMVLDKFAHDW-YRXLECQKSA-N
MW356.47 g/mol
LogP3.91
Rot. Bonds9

About 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol

2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol (PubChem CID 135596420) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol
PubChem CID135596420
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/C[C@H](c2ccc(OC)cc2)N(C)C)c(O)c1
InChIInChI=1S/C21H28N2O3/c1-5-12-26-19-11-8-17(21(24)13-19)14-22-15-20(23(2)3)16-6-9-18(25-4)10-7-16/h6-11,13-14,20,24H,5,12,15H2,1-4H3/b22-14+/t20-/m1/s1
InChIKeyFFAGMVLDKFAHDW-YRXLECQKSA-N
XLogP3.91
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(ethyliminomethyl)-5-methoxyphenol
CID 144549332
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135571924
2-[[(1R)-1-phenylethyl]iminomethyl]-5-propoxyphenol
CID 135682513
2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium
CID 135598140
2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]guanidine
CID 2387794

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol?
The IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol (CID 135596420) is 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol.
What is the SMILES notation for 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol?
The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol is CCCOc1ccc(/C=N/C[C@H](c2ccc(OC)cc2)N(C)C)c(O)c1.
What is the InChIKey of 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol?
The InChIKey is FFAGMVLDKFAHDW-YRXLECQKSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-12-26-19-11-8-17(21(24)13-19)14-22-15-20(23(2)3)16-6-9-18(25-4)10-7-16/h6-11,13-14,20,24H,5,12,15H2,1-4H3/b22-14+/t20-/m1/s1.
What are the key properties of 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol?
2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol has a molecular weight of 356.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol is sourced from PubChem (CID 135596420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).