1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane

C19H25Br — CID 63531598

IUPAC1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane
SMILESCc1cccc(CC(Br)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H25Br/c1-13-3-2-4-14(5-13)9-18(20)19-10-15-6-16(11-19)8-17(7-15)12-19/h2-5,15-18H,6-12H2,1H3
InChIKeyZJNNHWDECBBADS-UHFFFAOYSA-N
MW333.31 g/mol
LogP5.52
Rot. Bonds3

About 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane

1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane (PubChem CID 63531598) has the molecular formula C19H25Br and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane
PubChem CID63531598
Molecular FormulaC19H25Br
Molecular Weight333.31 g/mol
Exact Mass332.11
IUPAC Name1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane
SMILESCc1cccc(CC(Br)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H25Br/c1-13-3-2-4-14(5-13)9-18(20)19-10-15-6-16(11-19)8-17(7-15)12-19/h2-5,15-18H,6-12H2,1H3
InChIKeyZJNNHWDECBBADS-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.52
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-(1-adamantyl)-2-(3-methylphenyl)ethanol
CID 63410870
1-[1-chloro-2-(3-methylphenyl)ethyl]adamantane
CID 63544611
1-(1-adamantyl)-2-(3-methylphenyl)ethanone
CID 62389784
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929243
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929244
1-(3-bromo-2-cyclopropylpropyl)-3-methylbenzene
CID 104819634
[1-(2,2-dimethylcyclopropyl)-2-(3-methylphenyl)ethyl]hydrazine
CID 107005554
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
1-[2-bromo-2-(4-tert-butylcyclohexyl)ethyl]-3-methylbenzene
CID 63530422
1-(1-adamantyl)-2-(2,5-dimethylphenyl)ethanol
CID 63410825
2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene
CID 81157821

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane?
The IUPAC name of 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane (CID 63531598) is 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane.
What is the SMILES notation for 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane?
The canonical SMILES for 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane is Cc1cccc(CC(Br)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane?
The InChIKey is ZJNNHWDECBBADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Br/c1-13-3-2-4-14(5-13)9-18(20)19-10-15-6-16(11-19)8-17(7-15)12-19/h2-5,15-18H,6-12H2,1H3.
What are the key properties of 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane?
1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane has a molecular weight of 333.31 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane is sourced from PubChem (CID 63531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).