1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C17H30BrN — CID 65319651

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESBrCC1(CN2CCCC3CCCC32)CCCCCC1
InChIInChI=1S/C17H30BrN/c18-13-17(10-3-1-2-4-11-17)14-19-12-6-8-15-7-5-9-16(15)19/h15-16H,1-14H2
InChIKeyGPRACCOXTPSHKV-UHFFFAOYSA-N
MW328.34 g/mol
LogP4.99
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 65319651) has the molecular formula C17H30BrN and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID65319651
Molecular FormulaC17H30BrN
Molecular Weight328.34 g/mol
Exact Mass327.16
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESBrCC1(CN2CCCC3CCCC32)CCCCCC1
InChIInChI=1S/C17H30BrN/c18-13-17(10-3-1-2-4-11-17)14-19-12-6-8-15-7-5-9-16(15)19/h15-16H,1-14H2
InChIKeyGPRACCOXTPSHKV-UHFFFAOYSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 65319651) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is BrCC1(CN2CCCC3CCCC32)CCCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is GPRACCOXTPSHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN/c18-13-17(10-3-1-2-4-11-17)14-19-12-6-8-15-7-5-9-16(15)19/h15-16H,1-14H2.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 328.34 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 65319651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).