N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine

C27H31NO2S — CID 14509105

IUPACN,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(S(C)=O)cc1)c1ccccc1
InChIInChI=1S/C27H31NO2S/c1-5-26(21-9-7-6-8-10-21)27(23-13-17-25(18-14-23)31(4)29)22-11-15-24(16-12-22)30-20-19-28(2)3/h6-18H,5,19-20H2,1-4H3/b27-26+
InChIKeyJRYLBWPPXFCWGL-CYYJNZCTSA-N
MW433.62 g/mol
LogP5.73
Rot. Bonds9

About N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 14509105) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
PubChem CID14509105
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC NameN,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(S(C)=O)cc1)c1ccccc1
InChIInChI=1S/C27H31NO2S/c1-5-26(21-9-7-6-8-10-21)27(23-13-17-25(18-14-23)31(4)29)22-11-15-24(16-12-22)30-20-19-28(2)3/h6-18H,5,19-20H2,1-4H3/b27-26+
InChIKeyJRYLBWPPXFCWGL-CYYJNZCTSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
CID 123937819
CID 123937819
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509093

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 14509105) is N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(S(C)=O)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The InChIKey is JRYLBWPPXFCWGL-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-5-26(21-9-7-6-8-10-21)27(23-13-17-25(18-14-23)31(4)29)22-11-15-24(16-12-22)30-20-19-28(2)3/h6-18H,5,19-20H2,1-4H3/b27-26+.
What are the key properties of N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 433.62 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 14509105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).