1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

C17H27Br — CID 123665434

IUPAC1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESCC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C17H27Br/c1-16(2,3)11-15(17(4,5)6)14-9-7-13(12-18)8-10-14/h7-10,15H,11-12H2,1-6H3
InChIKeyLGUAHNOYNHJPMX-UHFFFAOYSA-N
MW311.31 g/mol
LogP6.15
Rot. Bonds3

About 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (PubChem CID 123665434) has the molecular formula C17H27Br and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
PubChem CID123665434
Molecular FormulaC17H27Br
Molecular Weight311.31 g/mol
Exact Mass310.13
IUPAC Name1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESCC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C17H27Br/c1-16(2,3)11-15(17(4,5)6)14-9-7-13(12-18)8-10-14/h7-10,15H,11-12H2,1-6H3
InChIKeyLGUAHNOYNHJPMX-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.31
LogP ≤ 56.15
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

1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
CID 153349722
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
CID 153349728
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene
CID 156793058
1-prop-1-en-2-yl-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 90871361
2-[2-[2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methoxy]ethoxy]ethoxy]ethanamine
CID 146530606
1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine
CID 153349721
[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 71033304
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (CID 123665434) is 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is CC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C.
What is the InChIKey of 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The InChIKey is LGUAHNOYNHJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br/c1-16(2,3)11-15(17(4,5)6)14-9-7-13(12-18)8-10-14/h7-10,15H,11-12H2,1-6H3.
What are the key properties of 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene has a molecular weight of 311.31 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is sourced from PubChem (CID 123665434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).