1-(4-bromo-5-methylhexyl)-2-methylbenzene

C14H21Br — CID 64508318

IUPAC1-(4-bromo-5-methylhexyl)-2-methylbenzene
SMILESCc1ccccc1CCCC(Br)C(C)C
InChIInChI=1S/C14H21Br/c1-11(2)14(15)10-6-9-13-8-5-4-7-12(13)3/h4-5,7-8,11,14H,6,9-10H2,1-3H3
InChIKeyNAXCENHHTHHFON-UHFFFAOYSA-N
MW269.23 g/mol
LogP4.74
Rot. Bonds5

About 1-(4-bromo-5-methylhexyl)-2-methylbenzene

1-(4-bromo-5-methylhexyl)-2-methylbenzene (PubChem CID 64508318) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-(4-bromo-5-methylhexyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(4-bromo-5-methylhexyl)-2-methylbenzene
PubChem CID64508318
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name1-(4-bromo-5-methylhexyl)-2-methylbenzene
SMILESCc1ccccc1CCCC(Br)C(C)C
InChIInChI=1S/C14H21Br/c1-11(2)14(15)10-6-9-13-8-5-4-7-12(13)3/h4-5,7-8,11,14H,6,9-10H2,1-3H3
InChIKeyNAXCENHHTHHFON-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-methylphenyl)hexan-3-amine
CID 64505350
1-(4-chloropentyl)-2-methylbenzene
CID 64515868
1-methyl-2-(4-methylhexyl)benzene
CID 123235312
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
6-(2-methylphenyl)hexan-3-ol
CID 64514172
1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
4-methyl-1-(2-methylphenyl)pentan-3-amine
CID 43175902
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
2-(4-bromo-5-methylhexyl)-1-methoxy-4-methylbenzene
CID 64509437
1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
CID 114860163
4,4-dimethyl-1-(2-methylphenyl)pentan-3-amine
CID 43175879

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylhexyl)-2-methylbenzene?
The IUPAC name of 1-(4-bromo-5-methylhexyl)-2-methylbenzene (CID 64508318) is 1-(4-bromo-5-methylhexyl)-2-methylbenzene.
What is the SMILES notation for 1-(4-bromo-5-methylhexyl)-2-methylbenzene?
The canonical SMILES for 1-(4-bromo-5-methylhexyl)-2-methylbenzene is Cc1ccccc1CCCC(Br)C(C)C.
What is the InChIKey of 1-(4-bromo-5-methylhexyl)-2-methylbenzene?
The InChIKey is NAXCENHHTHHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-11(2)14(15)10-6-9-13-8-5-4-7-12(13)3/h4-5,7-8,11,14H,6,9-10H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methylhexyl)-2-methylbenzene?
1-(4-bromo-5-methylhexyl)-2-methylbenzene has a molecular weight of 269.23 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylhexyl)-2-methylbenzene is sourced from PubChem (CID 64508318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).