1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol

C12H17BrO2 — CID 115839496

IUPAC1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
SMILESCOCCCC(O)c1ccc(Br)cc1C
InChIInChI=1S/C12H17BrO2/c1-9-8-10(13)5-6-11(9)12(14)4-3-7-15-2/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyKMYIVJVIRWPSFP-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.22
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol

1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol (PubChem CID 115839496) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
PubChem CID115839496
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
SMILESCOCCCC(O)c1ccc(Br)cc1C
InChIInChI=1S/C12H17BrO2/c1-9-8-10(13)5-6-11(9)12(14)4-3-7-15-2/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyKMYIVJVIRWPSFP-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.22
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

1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811
1-(4-bromo-2-methylphenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836125
1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799337
3-methoxy-1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 65313094
1-(5-fluoro-2-methylphenyl)-4-methoxybutan-1-ol
CID 62606584
1-(4-bromo-2-methylphenyl)-3-methylhexan-1-ol
CID 115788916
1-(4-bromo-2-methylphenyl)-2-(5-chloro-2-methoxyphenyl)ethanol
CID 115788606
1-(4-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789238
1-(4-bromo-2-methylphenyl)-2-(4-ethylphenyl)ethanol
CID 114980728
[1-(4-bromo-2-methoxyphenyl)-4-methoxybutyl]hydrazine
CID 105342619
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 103523197
1-(4-bromo-2-methoxyphenyl)pentan-1-ol
CID 115783251

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol (CID 115839496) is 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol is COCCCC(O)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol?
The InChIKey is KMYIVJVIRWPSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-9-8-10(13)5-6-11(9)12(14)4-3-7-15-2/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol?
1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol has a molecular weight of 273.17 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol is sourced from PubChem (CID 115839496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).