(1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol

C22H26BrNO2 — CID 70185241

IUPAC(1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol
SMILESC=CCCNCC=CCOc1ccc([C@](C)(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-3-4-15-24-16-5-6-17-26-21-13-9-19(10-14-21)22(2,25)18-7-11-20(23)12-8-18/h3,5-14,24-25H,1,4,15-17H2,2H3/t22-/m1/s1
InChIKeyIJRAEQHJDHPAEM-JOCHJYFZSA-N
MW416.36 g/mol
LogP4.81
Rot. Bonds10

About (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol

(1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol (PubChem CID 70185241) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol
PubChem CID70185241
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name(1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol
SMILESC=CCCNCC=CCOc1ccc([C@](C)(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-3-4-15-24-16-5-6-17-26-21-13-9-19(10-14-21)22(2,25)18-7-11-20(23)12-8-18/h3,5-14,24-25H,1,4,15-17H2,2H3/t22-/m1/s1
InChIKeyIJRAEQHJDHPAEM-JOCHJYFZSA-N
XLogP4.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol (CID 70185241) is (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol is C=CCCNCC=CCOc1ccc([C@](C)(O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol?
The InChIKey is IJRAEQHJDHPAEM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-3-4-15-24-16-5-6-17-26-21-13-9-19(10-14-21)22(2,25)18-7-11-20(23)12-8-18/h3,5-14,24-25H,1,4,15-17H2,2H3/t22-/m1/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol?
(1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol has a molecular weight of 416.36 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-1-[4-[4-(but-3-enylamino)but-2-enoxy]phenyl]ethanol is sourced from PubChem (CID 70185241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).