2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane

C14H27BrN2 — CID 116638388

IUPAC2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
SMILESBrCC1CCCCCN1CCCN1CCCC1
InChIInChI=1S/C14H27BrN2/c15-13-14-7-2-1-3-11-17(14)12-6-10-16-8-4-5-9-16/h14H,1-13H2
InChIKeyYKUMXHTYWQRYSK-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.11
Rot. Bonds5

About 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane

2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane (PubChem CID 116638388) has the molecular formula C14H27BrN2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
PubChem CID116638388
Molecular FormulaC14H27BrN2
Molecular Weight303.29 g/mol
Exact Mass302.14
IUPAC Name2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
SMILESBrCC1CCCCCN1CCCN1CCCC1
InChIInChI=1S/C14H27BrN2/c15-13-14-7-2-1-3-11-17(14)12-6-10-16-8-4-5-9-16/h14H,1-13H2
InChIKeyYKUMXHTYWQRYSK-UHFFFAOYSA-N
XLogP3.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
The IUPAC name of 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane (CID 116638388) is 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane.
What is the SMILES notation for 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
The canonical SMILES for 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane is BrCC1CCCCCN1CCCN1CCCC1.
What is the InChIKey of 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
The InChIKey is YKUMXHTYWQRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2/c15-13-14-7-2-1-3-11-17(14)12-6-10-16-8-4-5-9-16/h14H,1-13H2.
What are the key properties of 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane has a molecular weight of 303.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane is sourced from PubChem (CID 116638388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).