2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol

C14H21BrO — CID 117459199

IUPAC2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
SMILESCCC(CC)c1ccc(C(C)(C)O)cc1Br
InChIInChI=1S/C14H21BrO/c1-5-10(6-2)12-8-7-11(9-13(12)15)14(3,4)16/h7-10,16H,5-6H2,1-4H3
InChIKeyMBJKWEIWDNHHEM-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.58
Rot. Bonds4

About 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol

2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol (PubChem CID 117459199) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
PubChem CID117459199
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
SMILESCCC(CC)c1ccc(C(C)(C)O)cc1Br
InChIInChI=1S/C14H21BrO/c1-5-10(6-2)12-8-7-11(9-13(12)15)14(3,4)16/h7-10,16H,5-6H2,1-4H3
InChIKeyMBJKWEIWDNHHEM-UHFFFAOYSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 18935
1-(2-Bromophenyl)ethanol
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1-(3-Bromophenyl)ethanol
CID 98479
2-(2-Bromophenyl)propan-2-ol
CID 329527
(R)-1-(2-bromophenyl)ethanol
CID 2734868
1-(2-Bromophenyl)ethan-1-ol
CID 6950331
(1S)-1-(3-bromophenyl)ethan-1-ol
CID 6951261
2-(4-Bromophenyl)propan-2-ol
CID 12681920
4-Bromo-alpha-cyclopropyl-alpha-methylbenzyl alcohol
CID 91987
2-(4-Bromophenyl)-4-ethylhexane-2,4-diol
CID 30497
2,4-Pentanediol, 2-(p-bromophenyl)-4-methyl-
CID 210211
(1R)-1-(3-bromophenyl)ethan-1-ol
CID 2734889

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol?
The IUPAC name of 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol (CID 117459199) is 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol.
What is the SMILES notation for 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol?
The canonical SMILES for 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol is CCC(CC)c1ccc(C(C)(C)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol?
The InChIKey is MBJKWEIWDNHHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-5-10(6-2)12-8-7-11(9-13(12)15)14(3,4)16/h7-10,16H,5-6H2,1-4H3.
What are the key properties of 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol?
2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol has a molecular weight of 285.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol is sourced from PubChem (CID 117459199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).