(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol

C18H21BrO2 — CID 104893887

IUPAC(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)ccc1OCCCCc1ccccc1
InChIInChI=1S/C18H21BrO2/c1-14(20)17-13-16(19)10-11-18(17)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,20H,5-6,9,12H2,1H3/t14-/m1/s1
InChIKeyFHPNVHZWJAFHCI-CQSZACIVSA-N
MW349.27 g/mol
LogP4.90
Rot. Bonds7

About (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol

(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol (PubChem CID 104893887) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
PubChem CID104893887
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)ccc1OCCCCc1ccccc1
InChIInChI=1S/C18H21BrO2/c1-14(20)17-13-16(19)10-11-18(17)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,20H,5-6,9,12H2,1H3/t14-/m1/s1
InChIKeyFHPNVHZWJAFHCI-CQSZACIVSA-N
XLogP4.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
(1S)-1-[5-methyl-2-(3-phenylpropoxy)phenyl]ethanol
CID 78933854
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113258
(1R)-1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81114812
(1S)-1-[5-bromo-2-[2-(4-methoxyphenyl)ethoxy]phenyl]ethanol
CID 79007137

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol (CID 104893887) is (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol is C[C@@H](O)c1cc(Br)ccc1OCCCCc1ccccc1.
What is the InChIKey of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol?
The InChIKey is FHPNVHZWJAFHCI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-14(20)17-13-16(19)10-11-18(17)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,20H,5-6,9,12H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol?
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol has a molecular weight of 349.27 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol is sourced from PubChem (CID 104893887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).