1-chloro-3-propan-2-yladamantane;ethane

C15H27Cl — CID 163421453

IUPAC1-chloro-3-propan-2-yladamantane;ethane
SMILESCC.CC(C)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C13H21Cl.C2H6/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12;1-2/h9-11H,3-8H2,1-2H3;1-2H3
InChIKeyAIUBACARQHCXDO-UHFFFAOYSA-N
MW242.83 g/mol
LogP5.25
Rot. Bonds1

About 1-chloro-3-propan-2-yladamantane;ethane

1-chloro-3-propan-2-yladamantane;ethane (PubChem CID 163421453) has the molecular formula C15H27Cl and a molecular weight of 242.83 g/mol. Its IUPAC name is 1-chloro-3-propan-2-yladamantane;ethane.

Molecular Properties

Compound Name1-chloro-3-propan-2-yladamantane;ethane
PubChem CID163421453
Molecular FormulaC15H27Cl
Molecular Weight242.83 g/mol
Exact Mass242.18
IUPAC Name1-chloro-3-propan-2-yladamantane;ethane
SMILESCC.CC(C)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C13H21Cl.C2H6/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12;1-2/h9-11H,3-8H2,1-2H3;1-2H3
InChIKeyAIUBACARQHCXDO-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-3-propan-2-yladamantane;ethane with MolForge

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

Launch Full Analysis

Related Compounds

(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
CID 11806605
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
(5R,7R)-3-chloroadamantan-1-ol
CID 6932408
(5S,7R)-3-chloroadamantan-1-amine
CID 24721241
1-(3-propan-2-yl-1-adamantyl)propan-1-one
CID 12659808
2-chloro-N-(3-propan-2-yl-1-adamantyl)acetamide
CID 15313641
1-[(1R)-1-chloroethyl]adamantane
CID 94672919
ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
CID 160629751
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843970
(3-chloro-1-adamantyl)methylazanium
CID 4061294
N-(3-propan-2-yl-1-adamantyl)prop-2-enamide
CID 15313643
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-yladamantane;ethane?
The IUPAC name of 1-chloro-3-propan-2-yladamantane;ethane (CID 163421453) is 1-chloro-3-propan-2-yladamantane;ethane.
What is the SMILES notation for 1-chloro-3-propan-2-yladamantane;ethane?
The canonical SMILES for 1-chloro-3-propan-2-yladamantane;ethane is CC.CC(C)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of 1-chloro-3-propan-2-yladamantane;ethane?
The InChIKey is AIUBACARQHCXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl.C2H6/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12;1-2/h9-11H,3-8H2,1-2H3;1-2H3.
What are the key properties of 1-chloro-3-propan-2-yladamantane;ethane?
1-chloro-3-propan-2-yladamantane;ethane has a molecular weight of 242.83 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-yladamantane;ethane is sourced from PubChem (CID 163421453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).