4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide

C16H26ClNO — CID 71514006

IUPAC4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
SMILESC[C@]12CC3CC(NC(=O)CCCCl)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C16H26ClNO/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)18-13(19)4-3-5-17/h12H,3-11H2,1-2H3,(H,18,19)/t12?,14-,15+,16?
InChIKeyIQJPQYNLEMJVKL-PYCGDYPRSA-N
MW283.84 g/mol
LogP3.87
Rot. Bonds4

About 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide

4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide (PubChem CID 71514006) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
PubChem CID71514006
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
SMILESC[C@]12CC3CC(NC(=O)CCCCl)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C16H26ClNO/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)18-13(19)4-3-5-17/h12H,3-11H2,1-2H3,(H,18,19)/t12?,14-,15+,16?
InChIKeyIQJPQYNLEMJVKL-PYCGDYPRSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.87
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 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide?
The IUPAC name of 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide (CID 71514006) is 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide.
What is the SMILES notation for 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide?
The canonical SMILES for 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide is C[C@]12CC3CC(NC(=O)CCCCl)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide?
The InChIKey is IQJPQYNLEMJVKL-PYCGDYPRSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)18-13(19)4-3-5-17/h12H,3-11H2,1-2H3,(H,18,19)/t12?,14-,15+,16?.
What are the key properties of 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide?
4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide has a molecular weight of 283.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide is sourced from PubChem (CID 71514006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).