3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide

C16H26ClNO — CID 79997650

IUPAC3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
SMILESCC(CCl)C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H26ClNO/c1-11(7-17)13(19)18-16-6-12-4-14(2,9-16)8-15(3,5-12)10-16/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyJEZFKPGDFWONKQ-UHFFFAOYSA-N
MW283.84 g/mol
LogP3.73
Rot. Bonds3

About 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide

3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide (PubChem CID 79997650) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
PubChem CID79997650
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
SMILESCC(CCl)C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H26ClNO/c1-11(7-17)13(19)18-16-6-12-4-14(2,9-16)8-15(3,5-12)10-16/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyJEZFKPGDFWONKQ-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.73
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 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide (CID 79997650) is 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide is CC(CCl)C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
The InChIKey is JEZFKPGDFWONKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-11(7-17)13(19)18-16-6-12-4-14(2,9-16)8-15(3,5-12)10-16/h11-12H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide has a molecular weight of 283.84 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 79997650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).