1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene

C19H29Br — CID 63530422

IUPAC1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene
SMILESCc1cccc(CC(Br)C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C19H29Br/c1-14-6-5-7-15(12-14)13-18(20)16-8-10-17(11-9-16)19(2,3)4/h5-7,12,16-18H,8-11,13H2,1-4H3
InChIKeyVIPPTWQGELMUJH-UHFFFAOYSA-N
MW337.34 g/mol
LogP6.15
Rot. Bonds3

About 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene

1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene (PubChem CID 63530422) has the molecular formula C19H29Br and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene
PubChem CID63530422
Molecular FormulaC19H29Br
Molecular Weight337.34 g/mol
Exact Mass336.15
IUPAC Name1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene
SMILESCc1cccc(CC(Br)C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C19H29Br/c1-14-6-5-7-15(12-14)13-18(20)16-8-10-17(11-9-16)19(2,3)4/h5-7,12,16-18H,8-11,13H2,1-4H3
InChIKeyVIPPTWQGELMUJH-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
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-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)ethanamine
CID 63527430
1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
CID 104819634
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026
(4-tert-butylcyclohexyl)-(3-methylphenyl)methanol
CID 65400122
4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 60799490
2-(3-methylphenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 65424884
[1-bromo-2-(3-bromophenyl)ethyl]cycloheptane
CID 63531421
4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402458
4-cyclopentyl-1-(3-methylphenyl)butan-2-ol
CID 55149919
1-cyclohexyl-2-(3-methylphenyl)ethanol
CID 60798994
4-(2-bromo-2-cyclobutylethyl)-1,2-dimethylbenzene
CID 63543949

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene (CID 63530422) is 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene is Cc1cccc(CC(Br)C2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene?
The InChIKey is VIPPTWQGELMUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br/c1-14-6-5-7-15(12-14)13-18(20)16-8-10-17(11-9-16)19(2,3)4/h5-7,12,16-18H,8-11,13H2,1-4H3.
What are the key properties of 1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene?
1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene has a molecular weight of 337.34 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-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene is sourced from PubChem (CID 63530422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).