2-(bromomethyl)-1-(cyclopropylmethyl)azepane

C11H20BrN — CID 116638384

IUPAC2-(bromomethyl)-1-(cyclopropylmethyl)azepane
SMILESBrCC1CCCCCN1CC1CC1
InChIInChI=1S/C11H20BrN/c12-8-11-4-2-1-3-7-13(11)9-10-5-6-10/h10-11H,1-9H2
InChIKeyMWILRCDDIMQLNQ-UHFFFAOYSA-N
MW246.19 g/mol
LogP3.04
Rot. Bonds3

About 2-(bromomethyl)-1-(cyclopropylmethyl)azepane

2-(bromomethyl)-1-(cyclopropylmethyl)azepane (PubChem CID 116638384) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(cyclopropylmethyl)azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(cyclopropylmethyl)azepane
PubChem CID116638384
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name2-(bromomethyl)-1-(cyclopropylmethyl)azepane
SMILESBrCC1CCCCCN1CC1CC1
InChIInChI=1S/C11H20BrN/c12-8-11-4-2-1-3-7-13(11)9-10-5-6-10/h10-11H,1-9H2
InChIKeyMWILRCDDIMQLNQ-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

2-(chloromethyl)-1-(cyclopentylmethyl)piperidine
CID 63386513
2-(bromomethyl)-1-(2-methylpropyl)azepane
CID 116638294
1-[1-(cyclopropylmethyl)piperidin-2-yl]-N-methylmethanamine
CID 62541663
[4-[(2-ethylazepan-1-yl)methyl]cyclohexyl]methanamine
CID 104690353
2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
CID 116638388
N-[[1-(cyclopropylmethyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62580411
1-(cyclopropylmethyl)-2-ethylpyrrolidine
CID 59900579
1-(cyclopentylmethyl)-2-ethylpyrrolidine
CID 130627690
[(2R)-1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62736578
[1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62016718
2-(bromomethyl)-1-(2-ethylsulfonylethyl)piperidine
CID 106731157
2-(bromomethyl)-1-(2-ethoxyethyl)piperidine
CID 80674315

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(cyclopropylmethyl)azepane?
The IUPAC name of 2-(bromomethyl)-1-(cyclopropylmethyl)azepane (CID 116638384) is 2-(bromomethyl)-1-(cyclopropylmethyl)azepane.
What is the SMILES notation for 2-(bromomethyl)-1-(cyclopropylmethyl)azepane?
The canonical SMILES for 2-(bromomethyl)-1-(cyclopropylmethyl)azepane is BrCC1CCCCCN1CC1CC1.
What is the InChIKey of 2-(bromomethyl)-1-(cyclopropylmethyl)azepane?
The InChIKey is MWILRCDDIMQLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN/c12-8-11-4-2-1-3-7-13(11)9-10-5-6-10/h10-11H,1-9H2.
What are the key properties of 2-(bromomethyl)-1-(cyclopropylmethyl)azepane?
2-(bromomethyl)-1-(cyclopropylmethyl)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 2-(bromomethyl)-1-(cyclopropylmethyl)azepane is sourced from PubChem (CID 116638384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).