(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol

C17H19BrO3 — CID 78933736

IUPAC(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol
SMILESCc1ccc(OCCOc2cccc(Br)c2)c([C@H](C)O)c1
InChIInChI=1S/C17H19BrO3/c1-12-6-7-17(16(10-12)13(2)19)21-9-8-20-15-5-3-4-14(18)11-15/h3-7,10-11,13,19H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyYYLHDPDLPTXAHV-ZDUSSCGKSA-N
MW351.24 g/mol
LogP4.27
Rot. Bonds6

About (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol

(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol (PubChem CID 78933736) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol
PubChem CID78933736
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol
SMILESCc1ccc(OCCOc2cccc(Br)c2)c([C@H](C)O)c1
InChIInChI=1S/C17H19BrO3/c1-12-6-7-17(16(10-12)13(2)19)21-9-8-20-15-5-3-4-14(18)11-15/h3-7,10-11,13,19H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyYYLHDPDLPTXAHV-ZDUSSCGKSA-N
XLogP4.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanol
CID 63650431
(1R)-1-[5-methyl-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63366399
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
(1S)-1-[2-[(3-bromophenyl)methoxy]-5-methylphenyl]ethanol
CID 78933642
1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine
CID 63638903
2-[2-(3-bromophenoxy)ethoxy]-1-fluoro-4-methylbenzene
CID 64854074
1-[2-(2-ethoxyethoxy)-5-methylphenyl]ethanol
CID 43505298
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
2-(3-bromophenoxy)ethyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 55326832
(1S)-1-[5-methyl-2-(3-phenylpropoxy)phenyl]ethanol
CID 78933854
1-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 64565484

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol?
The IUPAC name of (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol (CID 78933736) is (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol?
The canonical SMILES for (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol is Cc1ccc(OCCOc2cccc(Br)c2)c([C@H](C)O)c1.
What is the InChIKey of (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol?
The InChIKey is YYLHDPDLPTXAHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-12-6-7-17(16(10-12)13(2)19)21-9-8-20-15-5-3-4-14(18)11-15/h3-7,10-11,13,19H,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol?
(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol has a molecular weight of 351.24 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol is sourced from PubChem (CID 78933736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).