1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene

C12H13Cl — CID 60799689

IUPAC1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
SMILESCc1ccc(C#CCCCl)c(C)c1
InChIInChI=1S/C12H13Cl/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h6-7,9H,4,8H2,1-2H3
InChIKeyPRSDOCUJGQXFMP-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.28
Rot. Bonds1

About 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene

1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene (PubChem CID 60799689) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
PubChem CID60799689
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
SMILESCc1ccc(C#CCCCl)c(C)c1
InChIInChI=1S/C12H13Cl/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h6-7,9H,4,8H2,1-2H3
InChIKeyPRSDOCUJGQXFMP-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
3-(2,4-dimethylphenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003255
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
2-(2,4-dimethylphenyl)ethynylthallium
CID 142762596
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene (CID 60799689) is 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene is Cc1ccc(C#CCCCl)c(C)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene?
The InChIKey is PRSDOCUJGQXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h6-7,9H,4,8H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene?
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene has a molecular weight of 192.69 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene is sourced from PubChem (CID 60799689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).