1-propan-2-yladamantane

C13H22 — CID 524483

IUPAC1-propan-2-yladamantane
SMILESCC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3
InChIKeyISDSLPMQFWIUPU-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds1

About 1-propan-2-yladamantane

1-propan-2-yladamantane (PubChem CID 524483) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-propan-2-yladamantane.

Molecular Properties

Compound Name1-propan-2-yladamantane
PubChem CID524483
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-propan-2-yladamantane
SMILESCC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3
InChIKeyISDSLPMQFWIUPU-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-propan-2-yladamantane 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-propan-2-yladamantane?
The IUPAC name of 1-propan-2-yladamantane (CID 524483) is 1-propan-2-yladamantane.
What is the SMILES notation for 1-propan-2-yladamantane?
The canonical SMILES for 1-propan-2-yladamantane is CC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-propan-2-yladamantane?
The InChIKey is ISDSLPMQFWIUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-yladamantane?
1-propan-2-yladamantane has a molecular weight of 178.32 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yladamantane is sourced from PubChem (CID 524483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).