2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene

C15H19BrO — CID 83926128

IUPAC2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H19BrO/c1-5-6-7-11(2)12(3)13-8-9-15(17-4)14(16)10-13/h8-12H,5H2,1-4H3
InChIKeyZYLJQNNHTNIMRY-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.61
Rot. Bonds3

About 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene

2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83926128) has the molecular formula C15H19BrO and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83926128
Molecular FormulaC15H19BrO
Molecular Weight295.22 g/mol
Exact Mass294.06
IUPAC Name2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H19BrO/c1-5-6-7-11(2)12(3)13-8-9-15(17-4)14(16)10-13/h8-12H,5H2,1-4H3
InChIKeyZYLJQNNHTNIMRY-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(1-bromo-2-methylbutyl)-1-methoxybenzene
CID 63436190
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
CID 131002328
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
1-(3-bromo-4-methoxyphenyl)-N-[1-(4-bromothiophen-2-yl)ethyl]ethanamine
CID 107354175
2-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-ethylthiophene
CID 63435339
2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
CID 55197779
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene (CID 83926128) is 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is ZYLJQNNHTNIMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO/c1-5-6-7-11(2)12(3)13-8-9-15(17-4)14(16)10-13/h8-12H,5H2,1-4H3.
What are the key properties of 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene?
2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 295.22 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83926128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).