2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane

C14H18BrNO — CID 562925

IUPAC2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane
SMILESCOC1CC2CN(Cc3ccccc3)C1C2Br
InChIInChI=1S/C14H18BrNO/c1-17-12-7-11-9-16(14(12)13(11)15)8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
InChIKeyIYPLSDZKBBXDCH-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.67
Rot. Bonds3

About 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane

2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane (PubChem CID 562925) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane
PubChem CID562925
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane
SMILESCOC1CC2CN(Cc3ccccc3)C1C2Br
InChIInChI=1S/C14H18BrNO/c1-17-12-7-11-9-16(14(12)13(11)15)8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
InChIKeyIYPLSDZKBBXDCH-UHFFFAOYSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide
CID 2782259
2-benzyl-7-methyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 58099616
(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine
CID 140566210
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272
(3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl)methanol;ethanol
CID 67789671
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
CID 44519577
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
(3aR,4R,6aR)-5-benzyl-4-cyclopentyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129498531

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane (CID 562925) is 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane is COC1CC2CN(Cc3ccccc3)C1C2Br.
What is the InChIKey of 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane?
The InChIKey is IYPLSDZKBBXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-17-12-7-11-9-16(14(12)13(11)15)8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3.
What are the key properties of 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane?
2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane has a molecular weight of 296.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).