(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane

C20H22BrNO — CID 150888149

IUPAC(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane
SMILESBrc1cccc(O[C@H]2CN(Cc3ccccc3)[C@@H]3CC[C@H]2C3)c1
InChIInChI=1S/C20H22BrNO/c21-17-7-4-8-19(12-17)23-20-14-22(18-10-9-16(20)11-18)13-15-5-2-1-3-6-15/h1-8,12,16,18,20H,9-11,13-14H2/t16-,18+,20-/m0/s1
InChIKeyKXLPHVOKGHKBEG-HQRMLTQVSA-N
MW372.31 g/mol
LogP4.88
Rot. Bonds4

About (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane

(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane (PubChem CID 150888149) has the molecular formula C20H22BrNO and a molecular weight of 372.31 g/mol. Its IUPAC name is (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane
PubChem CID150888149
Molecular FormulaC20H22BrNO
Molecular Weight372.31 g/mol
Exact Mass371.09
IUPAC Name(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane
SMILESBrc1cccc(O[C@H]2CN(Cc3ccccc3)[C@@H]3CC[C@H]2C3)c1
InChIInChI=1S/C20H22BrNO/c21-17-7-4-8-19(12-17)23-20-14-22(18-10-9-16(20)11-18)13-15-5-2-1-3-6-15/h1-8,12,16,18,20H,9-11,13-14H2/t16-,18+,20-/m0/s1
InChIKeyKXLPHVOKGHKBEG-HQRMLTQVSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

1-benzyl-4-(3-bromophenoxy)-3-methylpiperidine
CID 69069882
2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane
CID 84707605
[5-[(4-phenoxy-2-azabicyclo[3.2.1]octan-2-yl)methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 71069907
(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane
CID 118115956
trans-(1R,2R)-2-(3-bromophenoxy)cyclopentan-1-ol
CID 102735405
8-[(3-bromophenyl)methyl]-3-chloro-8-azabicyclo[3.2.1]octane
CID 63762034
1-bromo-3-(2-ethylcyclohexyl)oxybenzene
CID 63863406
1-bromo-3-(3-chlorocyclobutyl)oxybenzene
CID 66343584
[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 164554356
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
CID 172724358
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenoxy)propanamide
CID 42993423

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane (CID 150888149) is (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane is Brc1cccc(O[C@H]2CN(Cc3ccccc3)[C@@H]3CC[C@H]2C3)c1.
What is the InChIKey of (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane?
The InChIKey is KXLPHVOKGHKBEG-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H22BrNO/c21-17-7-4-8-19(12-17)23-20-14-22(18-10-9-16(20)11-18)13-15-5-2-1-3-6-15/h1-8,12,16,18,20H,9-11,13-14H2/t16-,18+,20-/m0/s1.
What are the key properties of (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane?
(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane has a molecular weight of 372.31 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane is sourced from PubChem (CID 150888149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).