4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene

C18H27Br — CID 64767076

IUPAC4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(C)(C)C2CCC(C)CC2Br)cc1C
InChIInChI=1S/C18H27Br/c1-12-6-9-16(17(19)10-12)18(4,5)15-8-7-13(2)14(3)11-15/h7-8,11-12,16-17H,6,9-10H2,1-5H3
InChIKeyYAKVREGRAPLKGQ-UHFFFAOYSA-N
MW323.32 g/mol
LogP5.78
Rot. Bonds2

About 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene

4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene (PubChem CID 64767076) has the molecular formula C18H27Br and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
PubChem CID64767076
Molecular FormulaC18H27Br
Molecular Weight323.32 g/mol
Exact Mass322.13
IUPAC Name4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(C)(C)C2CCC(C)CC2Br)cc1C
InChIInChI=1S/C18H27Br/c1-12-6-9-16(17(19)10-12)18(4,5)15-8-7-13(2)14(3)11-15/h7-8,11-12,16-17H,6,9-10H2,1-5H3
InChIKeyYAKVREGRAPLKGQ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 55.78
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-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene
CID 64767244
4-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
CID 64767241
1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene
CID 64766451
2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene
CID 46737239
1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene
CID 64766985
4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene
CID 79739320
2-[2-(3-chloro-4-methylphenyl)propan-2-yl]-5-methylcyclohexan-1-amine
CID 107560993
3-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]pyridin-2-amine
CID 64766889
1-(3,4-dimethylphenyl)-1-(4-methylcyclohexyl)ethanamine
CID 64748374
1-(3,4-dimethylphenyl)-1-(4-methylcyclohexyl)ethanol
CID 64748987
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-3,5-dimethylbenzene
CID 64766276
5-methyl-2-[2-(3-methylphenyl)propan-2-yl]-N-propylcyclohexan-1-amine
CID 64766425

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene (CID 64767076) is 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene is Cc1ccc(C(C)(C)C2CCC(C)CC2Br)cc1C.
What is the InChIKey of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
The InChIKey is YAKVREGRAPLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br/c1-12-6-9-16(17(19)10-12)18(4,5)15-8-7-13(2)14(3)11-15/h7-8,11-12,16-17H,6,9-10H2,1-5H3.
What are the key properties of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene has a molecular weight of 323.32 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 64767076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).