1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol

C17H23BrO2 — CID 115779476

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(CC(O)CC2CC3CCC2C3)cc1Br
InChIInChI=1S/C17H23BrO2/c1-20-17-5-3-12(9-16(17)18)8-15(19)10-14-7-11-2-4-13(14)6-11/h3,5,9,11,13-15,19H,2,4,6-8,10H2,1H3
InChIKeySULUTFUWILOWAB-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.19
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol

1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol (PubChem CID 115779476) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol
PubChem CID115779476
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(CC(O)CC2CC3CCC2C3)cc1Br
InChIInChI=1S/C17H23BrO2/c1-20-17-5-3-12(9-16(17)18)8-15(19)10-14-7-11-2-4-13(14)6-11/h3,5,9,11,13-15,19H,2,4,6-8,10H2,1H3
InChIKeySULUTFUWILOWAB-UHFFFAOYSA-N
XLogP4.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
CID 63681912
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methoxyphenyl)ethanol
CID 63428493
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethoxyphenyl)ethanol
CID 61101402
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)propan-2-ol
CID 55224817
2-(3-bromo-4-methoxyphenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401348
1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]butan-2-amine
CID 79562862
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-bromo-4-methoxy-N-methylbenzamide
CID 63682333
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 61087143
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)ethanol
CID 106790580
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 106274498

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol (CID 115779476) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol is COc1ccc(CC(O)CC2CC3CCC2C3)cc1Br.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol?
The InChIKey is SULUTFUWILOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-20-17-5-3-12(9-16(17)18)8-15(19)10-14-7-11-2-4-13(14)6-11/h3,5,9,11,13-15,19H,2,4,6-8,10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol has a molecular weight of 339.27 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 115779476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).