2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide

C14H22ClNO — CID 91552851

IUPAC2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide
SMILESCC12CC3CC(CC(C3)[C@]1(C)NC(=O)CCl)C2
InChIInChI=1S/C14H22ClNO/c1-13-6-9-3-10(7-13)5-11(4-9)14(13,2)16-12(17)8-15/h9-11H,3-8H2,1-2H3,(H,16,17)/t9?,10?,11?,13?,14-/m0/s1
InChIKeyIGDMLGUVSFSXPO-YNECAHQASA-N
MW255.79 g/mol
LogP2.95
Rot. Bonds2

About 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide

2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide (PubChem CID 91552851) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide
PubChem CID91552851
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide
SMILESCC12CC3CC(CC(C3)[C@]1(C)NC(=O)CCl)C2
InChIInChI=1S/C14H22ClNO/c1-13-6-9-3-10(7-13)5-11(4-9)14(13,2)16-12(17)8-15/h9-11H,3-8H2,1-2H3,(H,16,17)/t9?,10?,11?,13?,14-/m0/s1
InChIKeyIGDMLGUVSFSXPO-YNECAHQASA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide?
The IUPAC name of 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide (CID 91552851) is 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide?
The canonical SMILES for 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide is CC12CC3CC(CC(C3)[C@]1(C)NC(=O)CCl)C2.
What is the InChIKey of 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide?
The InChIKey is IGDMLGUVSFSXPO-YNECAHQASA-N. The full InChI is InChI=1S/C14H22ClNO/c1-13-6-9-3-10(7-13)5-11(4-9)14(13,2)16-12(17)8-15/h9-11H,3-8H2,1-2H3,(H,16,17)/t9?,10?,11?,13?,14-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide?
2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide has a molecular weight of 255.79 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1,2-dimethyl-2-adamantyl]acetamide is sourced from PubChem (CID 91552851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).