1-[2-chloro-3-(4-methylphenyl)propyl]adamantane

C20H27Cl — CID 79996221

IUPAC1-[2-chloro-3-(4-methylphenyl)propyl]adamantane
SMILESCc1ccc(CC(Cl)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27Cl/c1-14-2-4-15(5-3-14)9-19(21)13-20-10-16-6-17(11-20)8-18(7-16)12-20/h2-5,16-19H,6-13H2,1H3
InChIKeyCFGXDQZXJUBZBR-UHFFFAOYSA-N
MW302.89 g/mol
LogP5.75
Rot. Bonds4

About 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane

1-[2-chloro-3-(4-methylphenyl)propyl]adamantane (PubChem CID 79996221) has the molecular formula C20H27Cl and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane.

Molecular Properties

Compound Name1-[2-chloro-3-(4-methylphenyl)propyl]adamantane
PubChem CID79996221
Molecular FormulaC20H27Cl
Molecular Weight302.89 g/mol
Exact Mass302.18
IUPAC Name1-[2-chloro-3-(4-methylphenyl)propyl]adamantane
SMILESCc1ccc(CC(Cl)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27Cl/c1-14-2-4-15(5-3-14)9-19(21)13-20-10-16-6-17(11-20)8-18(7-16)12-20/h2-5,16-19H,6-13H2,1H3
InChIKeyCFGXDQZXJUBZBR-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.89
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane?
The IUPAC name of 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane (CID 79996221) is 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane.
What is the SMILES notation for 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane?
The canonical SMILES for 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane is Cc1ccc(CC(Cl)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane?
The InChIKey is CFGXDQZXJUBZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl/c1-14-2-4-15(5-3-14)9-19(21)13-20-10-16-6-17(11-20)8-18(7-16)12-20/h2-5,16-19H,6-13H2,1H3.
What are the key properties of 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane?
1-[2-chloro-3-(4-methylphenyl)propyl]adamantane has a molecular weight of 302.89 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(4-methylphenyl)propyl]adamantane is sourced from PubChem (CID 79996221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).