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

C15H19Br — CID 83926022

IUPAC1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1cccc(Br)c1C
InChIInChI=1S/C15H19Br/c1-5-6-8-11(2)12(3)14-9-7-10-15(16)13(14)4/h7,9-12H,5H2,1-4H3
InChIKeyWNGBAXSVACMJJM-UHFFFAOYSA-N
MW279.22 g/mol
LogP4.91
Rot. Bonds2

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

1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83926022) has the molecular formula C15H19Br and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83926022
Molecular FormulaC15H19Br
Molecular Weight279.22 g/mol
Exact Mass278.07
IUPAC Name1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1cccc(Br)c1C
InChIInChI=1S/C15H19Br/c1-5-6-8-11(2)12(3)14-9-7-10-15(16)13(14)4/h7,9-12H,5H2,1-4H3
InChIKeyWNGBAXSVACMJJM-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(1-bromopropyl)-2-methylbenzene
CID 130139953
2-[3-(3-bromo-2-methylphenyl)butan-2-yl]propane-1,3-diamine
CID 83925996
1-(3-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789330
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
CID 115819466
1-(3-bromo-2-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834241
1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845363
1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
CID 105008530
1-(3-bromo-2-methylphenyl)hex-4-ynylhydrazine
CID 105335067
1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 107893537
(3-bromo-2-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methanamine
CID 102827156

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene (CID 83926022) is 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1cccc(Br)c1C.
What is the InChIKey of 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is WNGBAXSVACMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br/c1-5-6-8-11(2)12(3)14-9-7-10-15(16)13(14)4/h7,9-12H,5H2,1-4H3.
What are the key properties of 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene?
1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 279.22 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83926022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).