2-bromo-N-cycloheptyl-3-methylbutanamide

C12H22BrNO — CID 43244716

IUPAC2-bromo-N-cycloheptyl-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC1CCCCCC1
InChIInChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyNYFYBLMROGEUIQ-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.24
Rot. Bonds3

About 2-bromo-N-cycloheptyl-3-methylbutanamide

2-bromo-N-cycloheptyl-3-methylbutanamide (PubChem CID 43244716) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 2-bromo-N-cycloheptyl-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-cycloheptyl-3-methylbutanamide
PubChem CID43244716
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name2-bromo-N-cycloheptyl-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC1CCCCCC1
InChIInChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyNYFYBLMROGEUIQ-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.24
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-bromo-N-cycloheptyl-3-methylbutanamide?
The IUPAC name of 2-bromo-N-cycloheptyl-3-methylbutanamide (CID 43244716) is 2-bromo-N-cycloheptyl-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-cycloheptyl-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-cycloheptyl-3-methylbutanamide is CC(C)C(Br)C(=O)NC1CCCCCC1.
What is the InChIKey of 2-bromo-N-cycloheptyl-3-methylbutanamide?
The InChIKey is NYFYBLMROGEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-N-cycloheptyl-3-methylbutanamide?
2-bromo-N-cycloheptyl-3-methylbutanamide has a molecular weight of 276.22 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cycloheptyl-3-methylbutanamide is sourced from PubChem (CID 43244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).