2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide

C16H26ClNO — CID 104555837

IUPAC2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide
SMILESCC(CCl)N(C)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26ClNO/c1-11(10-17)18(2)15(19)9-16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,3-10H2,1-2H3
InChIKeyLONDOAJHRLMDFY-UHFFFAOYSA-N
MW283.84 g/mol
LogP3.68
Rot. Bonds4

About 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide

2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide (PubChem CID 104555837) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide
PubChem CID104555837
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide
SMILESCC(CCl)N(C)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26ClNO/c1-11(10-17)18(2)15(19)9-16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,3-10H2,1-2H3
InChIKeyLONDOAJHRLMDFY-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide 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 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide (CID 104555837) is 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide is CC(CCl)N(C)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide?
The InChIKey is LONDOAJHRLMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-11(10-17)18(2)15(19)9-16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,3-10H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide?
2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide has a molecular weight of 283.84 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 104555837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).