(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol

C22H26BrNO2 — CID 70166224

IUPAC(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
SMILESC=CCN(C)CC=CCOc1ccc([C@@](C)(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-4-15-24(3)16-5-6-17-26-21-13-9-19(10-14-21)22(2,25)18-7-11-20(23)12-8-18/h4-14,25H,1,15-17H2,2-3H3/t22-/m0/s1
InChIKeyIQPOYKFTRWWDKA-QFIPXVFZSA-N
MW416.36 g/mol
LogP4.76
Rot. Bonds9

About (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol

(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol (PubChem CID 70166224) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
PubChem CID70166224
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
SMILESC=CCN(C)CC=CCOc1ccc([C@@](C)(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-4-15-24(3)16-5-6-17-26-21-13-9-19(10-14-21)22(2,25)18-7-11-20(23)12-8-18/h4-14,25H,1,15-17H2,2-3H3/t22-/m0/s1
InChIKeyIQPOYKFTRWWDKA-QFIPXVFZSA-N
XLogP4.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
The IUPAC name of (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol (CID 70166224) is (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
The canonical SMILES for (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol is C=CCN(C)CC=CCOc1ccc([C@@](C)(O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
The InChIKey is IQPOYKFTRWWDKA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-4-15-24(3)16-5-6-17-26-21-13-9-19(10-14-21)22(2,25)18-7-11-20(23)12-8-18/h4-14,25H,1,15-17H2,2-3H3/t22-/m0/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol has a molecular weight of 416.36 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol is sourced from PubChem (CID 70166224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).