2-(1-adamantyl)-N-(2-chloroethyl)acetamide

C14H22ClNO — CID 79986232

IUPAC2-(1-adamantyl)-N-(2-chloroethyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCCl
InChIInChI=1S/C14H22ClNO/c15-1-2-16-13(17)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2,(H,16,17)
InChIKeyLQXDAQJPMVLOME-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.95
Rot. Bonds4

About 2-(1-adamantyl)-N-(2-chloroethyl)acetamide

2-(1-adamantyl)-N-(2-chloroethyl)acetamide (PubChem CID 79986232) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2-chloroethyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2-chloroethyl)acetamide
PubChem CID79986232
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-(1-adamantyl)-N-(2-chloroethyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCCl
InChIInChI=1S/C14H22ClNO/c15-1-2-16-13(17)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2,(H,16,17)
InChIKeyLQXDAQJPMVLOME-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
CID 114758033
2-(1-adamantyl)-N-(4-iodobutyl)acetamide
CID 106846218
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108539787
2-(1-adamantyl)-N-oxidoacetamide
CID 2050150
2-(1-adamantyl)-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 51163037
N,2-bis(1-adamantyl)acetamide
CID 3906383
2-(1-adamantyl)-N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]acetamide
CID 27646790
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide
CID 108539745
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3,4-dichlorobenzamide
CID 108537881
N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
CID 15998261
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
CID 108539477
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,4-dichlorobenzamide
CID 108571535

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(2-chloroethyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(2-chloroethyl)acetamide (CID 79986232) is 2-(1-adamantyl)-N-(2-chloroethyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(2-chloroethyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(2-chloroethyl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCCCl.
What is the InChIKey of 2-(1-adamantyl)-N-(2-chloroethyl)acetamide?
The InChIKey is LQXDAQJPMVLOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c15-1-2-16-13(17)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2,(H,16,17).
What are the key properties of 2-(1-adamantyl)-N-(2-chloroethyl)acetamide?
2-(1-adamantyl)-N-(2-chloroethyl)acetamide has a molecular weight of 255.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2-chloroethyl)acetamide is sourced from PubChem (CID 79986232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).