3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane

C14H19BrN2 — CID 178122769

IUPAC3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESBrc1ccc(CN2CC3CNCC(C3)C2)cc1
InChIInChI=1S/C14H19BrN2/c15-14-3-1-11(2-4-14)8-17-9-12-5-13(10-17)7-16-6-12/h1-4,12-13,16H,5-10H2
InChIKeyAYTKETLWYGRVET-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.49
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane

3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 178122769) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
PubChem CID178122769
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESBrc1ccc(CN2CC3CNCC(C3)C2)cc1
InChIInChI=1S/C14H19BrN2/c15-14-3-1-11(2-4-14)8-17-9-12-5-13(10-17)7-16-6-12/h1-4,12-13,16H,5-10H2
InChIKeyAYTKETLWYGRVET-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 82023895
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
CID 22193882
3-benzyl-3,6-diazabicyclo[3.2.1]octane
CID 67130828
5-[(4-bromophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213416
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 82023869
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane (CID 178122769) is 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane is Brc1ccc(CN2CC3CNCC(C3)C2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is AYTKETLWYGRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c15-14-3-1-11(2-4-14)8-17-9-12-5-13(10-17)7-16-6-12/h1-4,12-13,16H,5-10H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 295.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 178122769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).