(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine

C28H32N2O — CID 154259277

IUPAC(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
SMILESCOc1ccccc1C[C@H]1C2CCN(CC2)[C@]1(N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-31-26-15-9-8-14-24(26)20-25-21-16-18-30(19-17-21)28(25,29)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,21,25,27H,16-20,29H2,1H3/t25-,28-/m0/s1
InChIKeyOIJZXFHWEDVVGW-LSYYVWMOSA-N
MW412.58 g/mol
LogP5.07
Rot. Bonds6

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

(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine (PubChem CID 154259277) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine.

Molecular Properties

Compound Name(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
PubChem CID154259277
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
SMILESCOc1ccccc1C[C@H]1C2CCN(CC2)[C@]1(N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-31-26-15-9-8-14-24(26)20-25-21-16-18-30(19-17-21)28(25,29)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,21,25,27H,16-20,29H2,1H3/t25-,28-/m0/s1
InChIKeyOIJZXFHWEDVVGW-LSYYVWMOSA-N
XLogP5.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine with MolForge

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Related Compounds

(1-aminocyclopropyl)-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 119769086
3-benzhydryl-1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 69056339
4-[(2-methoxyphenyl)methyl]-3-phenyl-2-azabicyclo[3.3.1]nonan-1-amine
CID 70172233
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
4-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562065
1-[2-(2,2-diphenylethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 22909573
4-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylmorpholine
CID 71935520
[3-[[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methyl]oxetan-3-yl]methanol
CID 111976723
1-(cyclopent-3-en-1-ylmethyl)-2-methoxybenzene
CID 23391764
1-[1-[1-(2-methoxyphenyl)propan-2-yl]pyrrolidin-3-yl]ethanamine
CID 103975668

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
The IUPAC name of (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine (CID 154259277) is (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine.
What is the SMILES notation for (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
The canonical SMILES for (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine is COc1ccccc1C[C@H]1C2CCN(CC2)[C@]1(N)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
The InChIKey is OIJZXFHWEDVVGW-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H32N2O/c1-31-26-15-9-8-14-24(26)20-25-21-16-18-30(19-17-21)28(25,29)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,21,25,27H,16-20,29H2,1H3/t25-,28-/m0/s1.
What are the key properties of (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine has a molecular weight of 412.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine is sourced from PubChem (CID 154259277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).