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

C28H33NO2 — CID 67846665

IUPAC1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc(C(=C(CC)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H33NO2/c1-3-19-29-20-25(30)21-31-26-17-15-24(16-18-26)28(23-13-9-6-10-14-23)27(4-2)22-11-7-5-8-12-22/h5-18,25,29-30H,3-4,19-21H2,1-2H3
InChIKeyLAISNPFVQJWXGK-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.80
Rot. Bonds11

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

1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol (PubChem CID 67846665) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
PubChem CID67846665
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc(C(=C(CC)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H33NO2/c1-3-19-29-20-25(30)21-31-26-17-15-24(16-18-26)28(23-13-9-6-10-14-23)27(4-2)22-11-7-5-8-12-22/h5-18,25,29-30H,3-4,19-21H2,1-2H3
InChIKeyLAISNPFVQJWXGK-UHFFFAOYSA-N
XLogP5.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 67846828
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
4-[2-cyclopropyl-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylethenyl]phenol
CID 67847087
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847089
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-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67846760
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647813
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol?
The IUPAC name of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol (CID 67846665) is 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol is CCCNCC(O)COc1ccc(C(=C(CC)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol?
The InChIKey is LAISNPFVQJWXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-3-19-29-20-25(30)21-31-26-17-15-24(16-18-26)28(23-13-9-6-10-14-23)27(4-2)22-11-7-5-8-12-22/h5-18,25,29-30H,3-4,19-21H2,1-2H3.
What are the key properties of 1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol?
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol has a molecular weight of 415.58 g/mol, XLogP of 5.80, 11 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-(propylamino)propan-2-ol is sourced from PubChem (CID 67846665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).