4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol

C12H17BrO3 — CID 65326801

IUPAC4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol
SMILESCOCC(O)CCc1cc(OC)ccc1Br
InChIInChI=1S/C12H17BrO3/c1-15-8-10(14)4-3-9-7-11(16-2)5-6-12(9)13/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyDHQRZJKYOVSTBT-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.40
Rot. Bonds6

About 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol

4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol (PubChem CID 65326801) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol
PubChem CID65326801
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol
SMILESCOCC(O)CCc1cc(OC)ccc1Br
InChIInChI=1S/C12H17BrO3/c1-15-8-10(14)4-3-9-7-11(16-2)5-6-12(9)13/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyDHQRZJKYOVSTBT-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-5-methoxypentan-2-ol
CID 65325734
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
1-(2-bromo-5-methoxyphenyl)-4-methoxy-3-methylbutan-2-ol
CID 116502554
1-(2-bromo-5-methoxyphenyl)-4-phenylbutan-2-ol
CID 65327369
1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
CID 65326854
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
1-(2-bromo-5-methoxyphenyl)-N-methylpentan-3-amine
CID 65322937
1-(2-bromo-5-methoxyphenyl)-3-(2-methylphenyl)propan-2-ol
CID 65325394
1-(2-bromo-5-methoxyphenyl)-4-pyridin-2-ylbutan-2-ol
CID 105100110
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol?
The IUPAC name of 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol (CID 65326801) is 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol is COCC(O)CCc1cc(OC)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol?
The InChIKey is DHQRZJKYOVSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-15-8-10(14)4-3-9-7-11(16-2)5-6-12(9)13/h5-7,10,14H,3-4,8H2,1-2H3.
What are the key properties of 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol?
4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol has a molecular weight of 289.17 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol is sourced from PubChem (CID 65326801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).