1-(1-bromooctan-2-yl)-2-methylbenzene

C15H23Br — CID 79419011

IUPAC1-(1-bromooctan-2-yl)-2-methylbenzene
SMILESCCCCCCC(CBr)c1ccccc1C
InChIInChI=1S/C15H23Br/c1-3-4-5-6-10-14(12-16)15-11-8-7-9-13(15)2/h7-9,11,14H,3-6,10,12H2,1-2H3
InChIKeyLBLSOAORYHCBQZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP5.44
Rot. Bonds7

About 1-(1-bromooctan-2-yl)-2-methylbenzene

1-(1-bromooctan-2-yl)-2-methylbenzene (PubChem CID 79419011) has the molecular formula C15H23Br and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-(1-bromooctan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-bromooctan-2-yl)-2-methylbenzene
PubChem CID79419011
Molecular FormulaC15H23Br
Molecular Weight283.25 g/mol
Exact Mass282.10
IUPAC Name1-(1-bromooctan-2-yl)-2-methylbenzene
SMILESCCCCCCC(CBr)c1ccccc1C
InChIInChI=1S/C15H23Br/c1-3-4-5-6-10-14(12-16)15-11-8-7-9-13(15)2/h7-9,11,14H,3-6,10,12H2,1-2H3
InChIKeyLBLSOAORYHCBQZ-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.25
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-decan-3-yl-2-methylbenzene
CID 152506171
2-(2-methylphenyl)decan-1-amine
CID 79421405
1-bromo-2-(1-bromooctan-2-yl)benzene
CID 79454494
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
CID 104650718
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418534
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-bromododecan-2-ylbenzene
CID 66043461
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
1-(2-methylphenyl)nonan-1-amine
CID 63412316

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromooctan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-bromooctan-2-yl)-2-methylbenzene (CID 79419011) is 1-(1-bromooctan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-bromooctan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-bromooctan-2-yl)-2-methylbenzene is CCCCCCC(CBr)c1ccccc1C.
What is the InChIKey of 1-(1-bromooctan-2-yl)-2-methylbenzene?
The InChIKey is LBLSOAORYHCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br/c1-3-4-5-6-10-14(12-16)15-11-8-7-9-13(15)2/h7-9,11,14H,3-6,10,12H2,1-2H3.
What are the key properties of 1-(1-bromooctan-2-yl)-2-methylbenzene?
1-(1-bromooctan-2-yl)-2-methylbenzene has a molecular weight of 283.25 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromooctan-2-yl)-2-methylbenzene is sourced from PubChem (CID 79419011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).