1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol

C12H13BrO — CID 115799337

IUPAC1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1ccc(Br)cc1C
InChIInChI=1S/C12H13BrO/c1-3-4-5-12(14)11-7-6-10(13)8-9(11)2/h1,6-8,12,14H,4-5H2,2H3
InChIKeyBONPLWFKFDZPKL-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol

1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol (PubChem CID 115799337) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
PubChem CID115799337
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1ccc(Br)cc1C
InChIInChI=1S/C12H13BrO/c1-3-4-5-12(14)11-7-6-10(13)8-9(11)2/h1,6-8,12,14H,4-5H2,2H3
InChIKeyBONPLWFKFDZPKL-UHFFFAOYSA-N
XLogP3.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
CID 115839496
1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105033715
1-(5-fluoro-2-methylphenyl)pent-4-yn-1-ol
CID 63657486
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431
1-(4-bromo-2-methylphenyl)-3-methylhexan-1-ol
CID 115788916
1-(4-bromo-2-methylphenyl)-2-(4-ethylphenyl)ethanol
CID 114980728
1-(4-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789238
1-(2,4-dibromophenyl)hex-4-yn-1-ol
CID 107947793
1-(2,4-dibromophenyl)pent-4-ynylhydrazine
CID 107948243
1-(5-bromo-4-methylthiophen-2-yl)pent-4-yn-1-ol
CID 115799398
1-(2,4-dibromophenyl)pent-4-yn-1-amine
CID 107945868
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
CID 82075433

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol?
The IUPAC name of 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol (CID 115799337) is 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol is C#CCCC(O)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol?
The InChIKey is BONPLWFKFDZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-3-4-5-12(14)11-7-6-10(13)8-9(11)2/h1,6-8,12,14H,4-5H2,2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol?
1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol has a molecular weight of 253.14 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol is sourced from PubChem (CID 115799337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).