1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane

C20H27Cl — CID 79987672

IUPAC1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane
SMILESCc1ccc(C(Cl)CC23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C20H27Cl/c1-13-3-4-18(14(2)5-13)19(21)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17,19H,6-12H2,1-2H3
InChIKeyCMTHPZZZGZZDSH-UHFFFAOYSA-N
MW302.89 g/mol
LogP6.19
Rot. Bonds3

About 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane

1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane (PubChem CID 79987672) has the molecular formula C20H27Cl and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane
PubChem CID79987672
Molecular FormulaC20H27Cl
Molecular Weight302.89 g/mol
Exact Mass302.18
IUPAC Name1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane
SMILESCc1ccc(C(Cl)CC23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C20H27Cl/c1-13-3-4-18(14(2)5-13)19(21)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17,19H,6-12H2,1-2H3
InChIKeyCMTHPZZZGZZDSH-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.89
LogP ≤ 56.19
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-[chloro-(2,4-dimethylphenyl)methyl]adamantane
CID 63430019
2-(1-adamantyl)-1-(2,5-dimethylphenyl)ethanamine
CID 79988911
1-[2-chloro-3-(4-methylphenyl)propyl]adamantane
CID 79996221
2-(1-adamantyl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 115794145
1-(1-chloro-2-cyclopentylethyl)-2,4-dimethylbenzene
CID 63429933
1-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-2,4-dimethylbenzene
CID 103165599
1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
CID 63430059
1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
CID 79987401
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 63430271
1-(1-chloropentyl)-2,4-dimethylbenzene
CID 63430265
2-(1-adamantyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 79988415
1-(1-adamantyl)-2-(2,5-dimethylphenyl)ethanol
CID 63410825

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane?
The IUPAC name of 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane (CID 79987672) is 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane.
What is the SMILES notation for 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane?
The canonical SMILES for 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane is Cc1ccc(C(Cl)CC23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane?
The InChIKey is CMTHPZZZGZZDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl/c1-13-3-4-18(14(2)5-13)19(21)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17,19H,6-12H2,1-2H3.
What are the key properties of 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane?
1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane has a molecular weight of 302.89 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane is sourced from PubChem (CID 79987672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).