1-(1-chloropropyl)adamantane

C13H21Cl — CID 89114762

IUPAC1-(1-chloropropyl)adamantane
SMILESCCC(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21Cl/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8H2,1H3
InChIKeyQLGPYQLRAGTKRD-UHFFFAOYSA-N
MW212.76 g/mol
LogP4.22
Rot. Bonds2

About 1-(1-chloropropyl)adamantane

1-(1-chloropropyl)adamantane (PubChem CID 89114762) has the molecular formula C13H21Cl and a molecular weight of 212.76 g/mol. Its IUPAC name is 1-(1-chloropropyl)adamantane.

Molecular Properties

Compound Name1-(1-chloropropyl)adamantane
PubChem CID89114762
Molecular FormulaC13H21Cl
Molecular Weight212.76 g/mol
Exact Mass212.13
IUPAC Name1-(1-chloropropyl)adamantane
SMILESCCC(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21Cl/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8H2,1H3
InChIKeyQLGPYQLRAGTKRD-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.76
LogP ≤ 54.22
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-(1-chloropropyl)adamantane?
The IUPAC name of 1-(1-chloropropyl)adamantane (CID 89114762) is 1-(1-chloropropyl)adamantane.
What is the SMILES notation for 1-(1-chloropropyl)adamantane?
The canonical SMILES for 1-(1-chloropropyl)adamantane is CCC(Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-chloropropyl)adamantane?
The InChIKey is QLGPYQLRAGTKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8H2,1H3.
What are the key properties of 1-(1-chloropropyl)adamantane?
1-(1-chloropropyl)adamantane has a molecular weight of 212.76 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropropyl)adamantane is sourced from PubChem (CID 89114762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).