N-(2-adamantyl)-2-bromobutanamide

C14H22BrNO — CID 62856671

IUPACN-(2-adamantyl)-2-bromobutanamide
SMILESCCC(Br)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H22BrNO/c1-2-12(15)14(17)16-13-10-4-8-3-9(6-10)7-11(13)5-8/h8-13H,2-7H2,1H3,(H,16,17)
InChIKeyPUIUIIXIMOZPNY-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.10
Rot. Bonds3

About N-(2-adamantyl)-2-bromobutanamide

N-(2-adamantyl)-2-bromobutanamide (PubChem CID 62856671) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-(2-adamantyl)-2-bromobutanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-bromobutanamide
PubChem CID62856671
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-(2-adamantyl)-2-bromobutanamide
SMILESCCC(Br)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H22BrNO/c1-2-12(15)14(17)16-13-10-4-8-3-9(6-10)7-11(13)5-8/h8-13H,2-7H2,1H3,(H,16,17)
InChIKeyPUIUIIXIMOZPNY-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.10
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 N-(2-adamantyl)-2-bromobutanamide?
The IUPAC name of N-(2-adamantyl)-2-bromobutanamide (CID 62856671) is N-(2-adamantyl)-2-bromobutanamide.
What is the SMILES notation for N-(2-adamantyl)-2-bromobutanamide?
The canonical SMILES for N-(2-adamantyl)-2-bromobutanamide is CCC(Br)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-bromobutanamide?
The InChIKey is PUIUIIXIMOZPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-2-12(15)14(17)16-13-10-4-8-3-9(6-10)7-11(13)5-8/h8-13H,2-7H2,1H3,(H,16,17).
What are the key properties of N-(2-adamantyl)-2-bromobutanamide?
N-(2-adamantyl)-2-bromobutanamide has a molecular weight of 300.24 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-bromobutanamide is sourced from PubChem (CID 62856671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).