2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

C26H28BrNO — CID 13424658

IUPAC2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(/C(=C(/CCBr)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28BrNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
InChIKeyNGCCIJKMKNEEJB-QPLCGJKRSA-N
MW450.42 g/mol
LogP6.37
Rot. Bonds9

About 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 13424658) has the molecular formula C26H28BrNO and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID13424658
Molecular FormulaC26H28BrNO
Molecular Weight450.42 g/mol
Exact Mass449.14
IUPAC Name2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(/C(=C(/CCBr)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28BrNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
InChIKeyNGCCIJKMKNEEJB-QPLCGJKRSA-N
XLogP6.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-phenylpent-4-en-1-ol
CID 176731772
5-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-fluorophenyl)-4-phenylpent-4-en-1-ol
CID 176731784
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
N-[(Z)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-enyl]acetamide
CID 145014258
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine
CID 135293832
[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide
CID 171318718
CID 123937819
CID 123937819
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10116364

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 13424658) is 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(/C(=C(/CCBr)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is NGCCIJKMKNEEJB-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28BrNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-.
What are the key properties of 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 450.42 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 13424658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).