3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline

C27H30N2O — CID 54566366

IUPAC3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline
SMILESNc1cccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H30N2O/c28-24-13-7-8-20(18-24)19-30-27-23-14-16-29(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19,28H2/t26-,27-/m1/s1
InChIKeyZUCIAYXMQSNNRA-KAYWLYCHSA-N
MW398.55 g/mol
LogP5.08
Rot. Bonds6

About 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline

3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline (PubChem CID 54566366) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline.

Molecular Properties

Compound Name3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline
PubChem CID54566366
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline
SMILESNc1cccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H30N2O/c28-24-13-7-8-20(18-24)19-30-27-23-14-16-29(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19,28H2/t26-,27-/m1/s1
InChIKeyZUCIAYXMQSNNRA-KAYWLYCHSA-N
XLogP5.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline?
The IUPAC name of 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline (CID 54566366) is 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline.
What is the SMILES notation for 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline?
The canonical SMILES for 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline is Nc1cccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline?
The InChIKey is ZUCIAYXMQSNNRA-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H30N2O/c28-24-13-7-8-20(18-24)19-30-27-23-14-16-29(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19,28H2/t26-,27-/m1/s1.
What are the key properties of 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline?
3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline has a molecular weight of 398.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline is sourced from PubChem (CID 54566366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).