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

C27H30N2 — CID 10407571

IUPAC(2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m0/s1
InChIKeySVHVLAGNGAWUQU-SVBPBHIXSA-N
MW382.55 g/mol
LogP5.07
Rot. Bonds6

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

(2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 10407571) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID10407571
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name(2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m0/s1
InChIKeySVHVLAGNGAWUQU-SVBPBHIXSA-N
XLogP5.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine (CID 10407571) is (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine is c1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is SVHVLAGNGAWUQU-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m0/s1.
What are the key properties of (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine?
(2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 382.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 10407571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).