1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol

C26H29NO2 — CID 67847195

IUPAC1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC(=C(c1ccccc1)c1ccc(OCC(O)CNC)cc1)c1ccccc1
InChIInChI=1S/C26H29NO2/c1-3-25(20-10-6-4-7-11-20)26(21-12-8-5-9-13-21)22-14-16-24(17-15-22)29-19-23(28)18-27-2/h4-17,23,27-28H,3,18-19H2,1-2H3
InChIKeyXAACHYMRCCBAMV-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.01
Rot. Bonds9

About 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol

1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 67847195) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
PubChem CID67847195
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC(=C(c1ccccc1)c1ccc(OCC(O)CNC)cc1)c1ccccc1
InChIInChI=1S/C26H29NO2/c1-3-25(20-10-6-4-7-11-20)26(21-12-8-5-9-13-21)22-14-16-24(17-15-22)29-19-23(28)18-27-2/h4-17,23,27-28H,3,18-19H2,1-2H3
InChIKeyXAACHYMRCCBAMV-UHFFFAOYSA-N
XLogP5.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
CID 67846665
4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847089
[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 67846828
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
1-(4-benzylphenoxy)-3-(methylamino)propan-2-ol
CID 62274722
4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67846760
1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
CID 67846564
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847072
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol (CID 67847195) is 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol is CCC(=C(c1ccccc1)c1ccc(OCC(O)CNC)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XAACHYMRCCBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-3-25(20-10-6-4-7-11-20)26(21-12-8-5-9-13-21)22-14-16-24(17-15-22)29-19-23(28)18-27-2/h4-17,23,27-28H,3,18-19H2,1-2H3.
What are the key properties of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol?
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 67847195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).