1-(2-chloro-4-methylphenyl)but-3-yn-1-ol

C11H11ClO — CID 106859596

IUPAC1-(2-chloro-4-methylphenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1ccc(C)cc1Cl
InChIInChI=1S/C11H11ClO/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h1,5-7,11,13H,4H2,2H3
InChIKeyFDWUPGZRTZKSKI-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.71
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol

1-(2-chloro-4-methylphenyl)but-3-yn-1-ol (PubChem CID 106859596) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)but-3-yn-1-ol
PubChem CID106859596
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-(2-chloro-4-methylphenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1ccc(C)cc1Cl
InChIInChI=1S/C11H11ClO/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h1,5-7,11,13H,4H2,2H3
InChIKeyFDWUPGZRTZKSKI-UHFFFAOYSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.71
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-(2-chloro-4-methylphenyl)but-3-yn-1-amine
CID 106856843
1-(2-chloro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 106856847
1-(2-chloro-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanol
CID 106859115
1-(2-chloro-4-methylphenyl)-2-(methylamino)ethanol
CID 83699915
1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189
1-(2-chloro-4-methylphenyl)-2-(2,3-dichlorophenyl)ethanol
CID 107312550
1-(2-chloro-4-methylphenyl)-2-(2,6-dimethylphenyl)ethanol
CID 106859457
1-(4-chloro-3-methylphenyl)but-3-yn-1-ol
CID 115840154
1-(2-chloro-4-methylphenyl)-3-methylhexan-1-ol
CID 106859160
(2-chloro-4-methylphenyl)-cyclopropylmethanol
CID 58392529
1-(2-chloro-4-methylphenyl)-2-(4-methoxyphenyl)ethanol
CID 106863705
2-(2-chloro-4-methylphenyl)propan-1-ol
CID 117279955

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol?
The IUPAC name of 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol (CID 106859596) is 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol is C#CCC(O)c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol?
The InChIKey is FDWUPGZRTZKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h1,5-7,11,13H,4H2,2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol?
1-(2-chloro-4-methylphenyl)but-3-yn-1-ol has a molecular weight of 194.66 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 106859596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).