(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol

C12H17BrO3 — CID 104663507

IUPAC(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C12H17BrO3/c1-3-11(14)9-4-5-12(10(13)8-9)16-7-6-15-2/h4-5,8,11,14H,3,6-7H2,1-2H3/t11-/m0/s1
InChIKeyPSPFHSGWQNHLBX-NSHDSACASA-N
MW289.17 g/mol
LogP2.92
Rot. Bonds6

About (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol

(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol (PubChem CID 104663507) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
PubChem CID104663507
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C12H17BrO3/c1-3-11(14)9-4-5-12(10(13)8-9)16-7-6-15-2/h4-5,8,11,14H,3,6-7H2,1-2H3/t11-/m0/s1
InChIKeyPSPFHSGWQNHLBX-NSHDSACASA-N
XLogP2.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.92
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

[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
CID 104661341
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
CID 104658275
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
2-bromo-4-(1-bromo-2,2-difluoroethyl)-1-(2-methoxyethoxy)benzene
CID 103514667
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
[3-bromo-4-(2-methoxyethoxy)phenyl]-(2-fluorophenyl)methanol
CID 104661372
4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 104658413
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010
2-bromo-4-[bromo-(3-chlorophenyl)methyl]-1-(2-methoxyethoxy)benzene
CID 104662297
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol?
The IUPAC name of (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol (CID 104663507) is (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol?
The canonical SMILES for (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol is CC[C@H](O)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol?
The InChIKey is PSPFHSGWQNHLBX-NSHDSACASA-N. The full InChI is InChI=1S/C12H17BrO3/c1-3-11(14)9-4-5-12(10(13)8-9)16-7-6-15-2/h4-5,8,11,14H,3,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol?
(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol has a molecular weight of 289.17 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 104663507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).