2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

C26H28BrNO — CID 139774945

IUPAC2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C26H28BrNO/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(27)19-22)21-13-15-24(16-14-21)29-18-17-28(2)3/h5-16,19H,4,17-18H2,1-3H3
InChIKeyDWXYMEXBBWCEID-UHFFFAOYSA-N
MW450.42 g/mol
LogP6.76
Rot. Bonds8

About 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 139774945) has the molecular formula C26H28BrNO and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID139774945
Molecular FormulaC26H28BrNO
Molecular Weight450.42 g/mol
Exact Mass449.14
IUPAC Name2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C26H28BrNO/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(27)19-22)21-13-15-24(16-14-21)29-18-17-28(2)3/h5-16,19H,4,17-18H2,1-3H3
InChIKeyDWXYMEXBBWCEID-UHFFFAOYSA-N
XLogP6.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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,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
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
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
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
CID 3035644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 139774945) is 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is DWXYMEXBBWCEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(27)19-22)21-13-15-24(16-14-21)29-18-17-28(2)3/h5-16,19H,4,17-18H2,1-3H3.
What are the key properties of 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 450.42 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 139774945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).