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

C19H25Cl — CID 63430019

IUPAC1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
SMILESCc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C19H25Cl/c1-12-3-4-17(13(2)5-12)18(20)19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16,18H,6-11H2,1-2H3
InChIKeyGBMAQAPSUOIYTH-UHFFFAOYSA-N
MW288.86 g/mol
LogP5.80
Rot. Bonds2

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

1-[chloro-(2,4-dimethylphenyl)methyl]adamantane (PubChem CID 63430019) has the molecular formula C19H25Cl and a molecular weight of 288.86 g/mol. Its IUPAC name is 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
PubChem CID63430019
Molecular FormulaC19H25Cl
Molecular Weight288.86 g/mol
Exact Mass288.16
IUPAC Name1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
SMILESCc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C19H25Cl/c1-12-3-4-17(13(2)5-12)18(20)19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16,18H,6-11H2,1-2H3
InChIKeyGBMAQAPSUOIYTH-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.86
LogP ≤ 55.80
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-methoxy-5-methylphenyl)methyl]adamantane
CID 63434953
1-[2-chloro-2-(2,4-dimethylphenyl)ethyl]adamantane
CID 79987672
1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
CID 79724465
1-[chloro-(2,4-difluorophenyl)methyl]adamantane
CID 63434052
2-adamantyl-(2,4-dimethylphenyl)methanamine
CID 81100693
1-(1-adamantyl)-2-(2,5-dimethylphenyl)ethanol
CID 63410825
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
CID 8614549
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
CID 3647377
1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
CID 107477280
1-adamantyl-(4-fluoro-2-methylphenyl)methanamine
CID 63416233
3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene
CID 63436665
1-[1-chloro-2-(3-methylphenyl)ethyl]adamantane
CID 63544611

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane?
The IUPAC name of 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane (CID 63430019) is 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane.
What is the SMILES notation for 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane?
The canonical SMILES for 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane is Cc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane?
The InChIKey is GBMAQAPSUOIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl/c1-12-3-4-17(13(2)5-12)18(20)19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16,18H,6-11H2,1-2H3.
What are the key properties of 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane?
1-[chloro-(2,4-dimethylphenyl)methyl]adamantane has a molecular weight of 288.86 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,4-dimethylphenyl)methyl]adamantane is sourced from PubChem (CID 63430019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).