1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane

C20H27Cl — CID 79998908

IUPAC1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane
SMILESCc1ccc(C(Cl)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C20H27Cl/c1-14-4-6-16(7-5-14)17(21)20-10-15-8-18(2,12-20)11-19(3,9-15)13-20/h4-7,15,17H,8-13H2,1-3H3
InChIKeyLWDCDIIIIUOFGE-UHFFFAOYSA-N
MW302.89 g/mol
LogP6.27
Rot. Bonds2

About 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane

1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane (PubChem CID 79998908) has the molecular formula C20H27Cl and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane.

Molecular Properties

Compound Name1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane
PubChem CID79998908
Molecular FormulaC20H27Cl
Molecular Weight302.89 g/mol
Exact Mass302.18
IUPAC Name1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane
SMILESCc1ccc(C(Cl)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C20H27Cl/c1-14-4-6-16(7-5-14)17(21)20-10-15-8-18(2,12-20)11-19(3,9-15)13-20/h4-7,15,17H,8-13H2,1-3H3
InChIKeyLWDCDIIIIUOFGE-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.89
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane?
The IUPAC name of 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane (CID 79998908) is 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane.
What is the SMILES notation for 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane?
The canonical SMILES for 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane is Cc1ccc(C(Cl)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1.
What is the InChIKey of 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane?
The InChIKey is LWDCDIIIIUOFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl/c1-14-4-6-16(7-5-14)17(21)20-10-15-8-18(2,12-20)11-19(3,9-15)13-20/h4-7,15,17H,8-13H2,1-3H3.
What are the key properties of 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane?
1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane has a molecular weight of 302.89 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane is sourced from PubChem (CID 79998908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).