1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene

C17H25Br — CID 64767244

IUPAC1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene
SMILESCc1cccc(C(C)(C)C2CCC(C)CC2Br)c1
InChIInChI=1S/C17H25Br/c1-12-6-5-7-14(10-12)17(3,4)15-9-8-13(2)11-16(15)18/h5-7,10,13,15-16H,8-9,11H2,1-4H3
InChIKeyALHOGZQBYXYZPP-UHFFFAOYSA-N
MW309.29 g/mol
LogP5.47
Rot. Bonds2

About 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene

1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene (PubChem CID 64767244) has the molecular formula C17H25Br and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene
PubChem CID64767244
Molecular FormulaC17H25Br
Molecular Weight309.29 g/mol
Exact Mass308.11
IUPAC Name1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene
SMILESCc1cccc(C(C)(C)C2CCC(C)CC2Br)c1
InChIInChI=1S/C17H25Br/c1-12-6-5-7-14(10-12)17(3,4)15-9-8-13(2)11-16(15)18/h5-7,10,13,15-16H,8-9,11H2,1-4H3
InChIKeyALHOGZQBYXYZPP-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene (CID 64767244) is 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene is Cc1cccc(C(C)(C)C2CCC(C)CC2Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene?
The InChIKey is ALHOGZQBYXYZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br/c1-12-6-5-7-14(10-12)17(3,4)15-9-8-13(2)11-16(15)18/h5-7,10,13,15-16H,8-9,11H2,1-4H3.
What are the key properties of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene?
1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene has a molecular weight of 309.29 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene is sourced from PubChem (CID 64767244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).