1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene

C13H15Br — CID 170465903

IUPAC1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1C#CCCBr
InChIInChI=1S/C13H15Br/c1-11(2)13-9-4-3-7-12(13)8-5-6-10-14/h3-4,7,9,11H,6,10H2,1-2H3
InChIKeyCOMKJZISPYXXKQ-UHFFFAOYSA-N
MW251.17 g/mol
LogP3.95
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene

1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene (PubChem CID 170465903) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
PubChem CID170465903
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1C#CCCBr
InChIInChI=1S/C13H15Br/c1-11(2)13-9-4-3-7-12(13)8-5-6-10-14/h3-4,7,9,11H,6,10H2,1-2H3
InChIKeyCOMKJZISPYXXKQ-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 53.95
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

1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene
CID 170467088
1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
CID 135021566
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
CID 170467601
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
tert-butyl 2-(4-bromobut-1-ynyl)benzoate
CID 170467009
1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene
CID 60800049
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene (CID 170465903) is 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene is CC(C)c1ccccc1C#CCCBr.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene?
The InChIKey is COMKJZISPYXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-11(2)13-9-4-3-7-12(13)8-5-6-10-14/h3-4,7,9,11H,6,10H2,1-2H3.
What are the key properties of 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene?
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene has a molecular weight of 251.17 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene is sourced from PubChem (CID 170465903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).