(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine

C14H20N2 — CID 99643394

IUPAC(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESN[C@@H]1C2CCN(CC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C14H20N2/c15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2/t13-,14+/m0/s1
InChIKeyXPPMDYURPXXBHC-UONOGXRCSA-N
MW216.33 g/mol
LogP1.65
Rot. Bonds2

About (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine

(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 99643394) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID99643394
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESN[C@@H]1C2CCN(CC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C14H20N2/c15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2/t13-,14+/m0/s1
InChIKeyXPPMDYURPXXBHC-UONOGXRCSA-N
XLogP1.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115037982
(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
CID 11042184
(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 155569480
4-(4-benzylpiperidin-1-yl)cyclohexan-1-amine
CID 62806898
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
(1S,5R)-8-benzylbicyclo[3.2.1]octan-3-amine
CID 167446481
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
N-benzyl-2-[(2-phenylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10407573
9-benzyl-1-azabicyclo[3.3.1]nonan-2-ol
CID 23448444
3-(4-benzylpiperidin-1-yl)oxan-4-amine
CID 43608816
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
N-benzyl-2-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67924201

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine (CID 99643394) is (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine is N[C@@H]1C2CCN(CC2)[C@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XPPMDYURPXXBHC-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20N2/c15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 216.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 99643394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).