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

C22H26BrNO2 — CID 70166225

IUPAC(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
SMILESC=CCN(C)CC=CCOc1ccc([C@H](O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-3-14-24(2)15-4-5-16-26-21-12-8-19(9-13-21)22(25)17-18-6-10-20(23)11-7-18/h3-13,22,25H,1,14-17H2,2H3/t22-/m1/s1
InChIKeyHSIXCTQKIOFBLC-JOCHJYFZSA-N
MW416.36 g/mol
LogP4.78
Rot. Bonds10

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

(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol (PubChem CID 70166225) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
PubChem CID70166225
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
SMILESC=CCN(C)CC=CCOc1ccc([C@H](O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-3-14-24(2)15-4-5-16-26-21-12-8-19(9-13-21)22(25)17-18-6-10-20(23)11-7-18/h3-13,22,25H,1,14-17H2,2H3/t22-/m1/s1
InChIKeyHSIXCTQKIOFBLC-JOCHJYFZSA-N
XLogP4.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166224
(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 18434220
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
(E)-4-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 67598617
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 139966326
2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
CID 173332502
N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide
CID 46801665
1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol
CID 18434227
1-bromo-4-(4-prop-2-enoxyphenyl)benzene
CID 71426317

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
The IUPAC name of (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol (CID 70166225) is (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol.
What is the SMILES notation for (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
The canonical SMILES for (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol is C=CCN(C)CC=CCOc1ccc([C@H](O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
The InChIKey is HSIXCTQKIOFBLC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-3-14-24(2)15-4-5-16-26-21-12-8-19(9-13-21)22(25)17-18-6-10-20(23)11-7-18/h3-13,22,25H,1,14-17H2,2H3/t22-/m1/s1.
What are the key properties of (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol?
(1R)-2-(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 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol is sourced from PubChem (CID 70166225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).