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

C15H28BrN — CID 65320287

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCC(C)(C)C(CBr)CN1CCCC2CCCC21
InChIInChI=1S/C15H28BrN/c1-15(2,3)13(10-16)11-17-9-5-7-12-6-4-8-14(12)17/h12-14H,4-11H2,1-3H3
InChIKeyYFIVBUJMXOMKOF-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.31
Rot. Bonds3

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

1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 65320287) has the molecular formula C15H28BrN and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID65320287
Molecular FormulaC15H28BrN
Molecular Weight302.30 g/mol
Exact Mass301.14
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCC(C)(C)C(CBr)CN1CCCC2CCCC21
InChIInChI=1S/C15H28BrN/c1-15(2,3)13(10-16)11-17-9-5-7-12-6-4-8-14(12)17/h12-14H,4-11H2,1-3H3
InChIKeyYFIVBUJMXOMKOF-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-[1-[2-(bromomethyl)-3,3-dimethylbutyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 65015117
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-ethylpiperidine
CID 65015932
1-(2,2-difluoroethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 130841053
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-methylbutan-1-amine
CID 65320352
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,3,3-trimethylbutan-2-amine
CID 102726837
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloropropan-2-ol
CID 112561733
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975
1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine
CID 64758957
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethylbutan-2-amine
CID 82746824
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropylethanamine
CID 102725967
1-(2-methylbutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 176943757
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methoxy-3-methylbutan-2-amine
CID 114228560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 65320287) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is CC(C)(C)C(CBr)CN1CCCC2CCCC21.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is YFIVBUJMXOMKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN/c1-15(2,3)13(10-16)11-17-9-5-7-12-6-4-8-14(12)17/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 302.30 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 65320287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).