1-[(1R)-1-chloroethyl]adamantane

C12H19Cl — CID 94672919

IUPAC1-[(1R)-1-chloroethyl]adamantane
SMILESC[C@@H](Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19Cl/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3/t8-,9?,10?,11?,12?/m1/s1
InChIKeyRXKDIHAONHOFGY-AAWJQDODSA-N
MW198.74 g/mol
LogP3.83
Rot. Bonds1

About 1-[(1R)-1-chloroethyl]adamantane

1-[(1R)-1-chloroethyl]adamantane (PubChem CID 94672919) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 1-[(1R)-1-chloroethyl]adamantane.

Molecular Properties

Compound Name1-[(1R)-1-chloroethyl]adamantane
PubChem CID94672919
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name1-[(1R)-1-chloroethyl]adamantane
SMILESC[C@@H](Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19Cl/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3/t8-,9?,10?,11?,12?/m1/s1
InChIKeyRXKDIHAONHOFGY-AAWJQDODSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
1-(1-chloropropyl)adamantane
CID 89114762
1-(1-adamantyl)ethylhydrazine
CID 23008707
2-(1-adamantyl)propan-1-ol
CID 23623999
1-(1-adamantyl)ethyl-trihydroxysilane
CID 69077254
1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanamine
CID 123905764
N-[1-(1-adamantyl)ethyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79352687
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
(1S)-1-(1-adamantyl)-N-methoxyethanamine
CID 164724198
1-(1-adamantyl)-2,2-dimethylpropan-1-amine
CID 12619343
[(1S,2S)-1-(1-adamantyl)-1-hydroxypropan-2-yl]-methylazanium
CID 7154824

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-chloroethyl]adamantane?
The IUPAC name of 1-[(1R)-1-chloroethyl]adamantane (CID 94672919) is 1-[(1R)-1-chloroethyl]adamantane.
What is the SMILES notation for 1-[(1R)-1-chloroethyl]adamantane?
The canonical SMILES for 1-[(1R)-1-chloroethyl]adamantane is C[C@@H](Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(1R)-1-chloroethyl]adamantane?
The InChIKey is RXKDIHAONHOFGY-AAWJQDODSA-N. The full InChI is InChI=1S/C12H19Cl/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3/t8-,9?,10?,11?,12?/m1/s1.
What are the key properties of 1-[(1R)-1-chloroethyl]adamantane?
1-[(1R)-1-chloroethyl]adamantane has a molecular weight of 198.74 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-chloroethyl]adamantane is sourced from PubChem (CID 94672919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).