1-[[1-(bromomethyl)cyclopropyl]methyl]azepane

C11H20BrN — CID 65013717

IUPAC1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
SMILESBrCC1(CN2CCCCCC2)CC1
InChIInChI=1S/C11H20BrN/c12-9-11(5-6-11)10-13-7-3-1-2-4-8-13/h1-10H2
InChIKeyQYFGBZVFCMGJMV-UHFFFAOYSA-N
MW246.19 g/mol
LogP3.04
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane

1-[[1-(bromomethyl)cyclopropyl]methyl]azepane (PubChem CID 65013717) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
PubChem CID65013717
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
SMILESBrCC1(CN2CCCCCC2)CC1
InChIInChI=1S/C11H20BrN/c12-9-11(5-6-11)10-13-7-3-1-2-4-8-13/h1-10H2
InChIKeyQYFGBZVFCMGJMV-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
CID 65004744
1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylazepane
CID 65283132
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
CID 65002174
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylazepan-4-ol
CID 107407626
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
CID 65002858
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 65009984
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-cyclopropylpiperazine
CID 65009981
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylazepan-4-ol
CID 107407618
1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 65010468

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane (CID 65013717) is 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane is BrCC1(CN2CCCCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane?
The InChIKey is QYFGBZVFCMGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN/c12-9-11(5-6-11)10-13-7-3-1-2-4-8-13/h1-10H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methyl]azepane?
1-[[1-(bromomethyl)cyclopropyl]methyl]azepane has a molecular weight of 246.19 g/mol, XLogP of 3.04, 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]azepane is sourced from PubChem (CID 65013717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).