1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane

C13H24BrN — CID 65283132

IUPAC1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(CC2(CBr)CC2)CC1
InChIInChI=1S/C13H24BrN/c1-12(2)4-3-8-15(9-7-12)11-13(10-14)5-6-13/h3-11H2,1-2H3
InChIKeyZSBBIJYTZMHUIZ-UHFFFAOYSA-N
MW274.25 g/mol
LogP3.67
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane

1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane (PubChem CID 65283132) has the molecular formula C13H24BrN and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane
PubChem CID65283132
Molecular FormulaC13H24BrN
Molecular Weight274.25 g/mol
Exact Mass273.11
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(CC2(CBr)CC2)CC1
InChIInChI=1S/C13H24BrN/c1-12(2)4-3-8-15(9-7-12)11-13(10-14)5-6-13/h3-11H2,1-2H3
InChIKeyZSBBIJYTZMHUIZ-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane (CID 65283132) is 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane is CC1(C)CCCN(CC2(CBr)CC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane?
The InChIKey is ZSBBIJYTZMHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN/c1-12(2)4-3-8-15(9-7-12)11-13(10-14)5-6-13/h3-11H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane?
1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane has a molecular weight of 274.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane is sourced from PubChem (CID 65283132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).