(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C22H24N2O — CID 66787789

IUPAC(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1ccc(-c3ccc4occc4c3)cc1)C2
InChIInChI=1S/C22H24N2O/c1-24-20-7-8-21(24)14-19(13-20)23-18-5-2-15(3-6-18)16-4-9-22-17(12-16)10-11-25-22/h2-6,9-12,19-21,23H,7-8,13-14H2,1H3/t19?,20-,21+
InChIKeyJTTXQOXGYOXMIG-SEJPIABJSA-N
MW332.45 g/mol
LogP5.14
Rot. Bonds3

About (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 66787789) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID66787789
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1ccc(-c3ccc4occc4c3)cc1)C2
InChIInChI=1S/C22H24N2O/c1-24-20-7-8-21(24)14-19(13-20)23-18-5-2-15(3-6-18)16-4-9-22-17(12-16)10-11-25-22/h2-6,9-12,19-21,23H,7-8,13-14H2,1H3/t19?,20-,21+
InChIKeyJTTXQOXGYOXMIG-SEJPIABJSA-N
XLogP5.14
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 66787789) is (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1[C@@H]2CC[C@H]1CC(Nc1ccc(-c3ccc4occc4c3)cc1)C2.
What is the InChIKey of (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is JTTXQOXGYOXMIG-SEJPIABJSA-N. The full InChI is InChI=1S/C22H24N2O/c1-24-20-7-8-21(24)14-19(13-20)23-18-5-2-15(3-6-18)16-4-9-22-17(12-16)10-11-25-22/h2-6,9-12,19-21,23H,7-8,13-14H2,1H3/t19?,20-,21+.
What are the key properties of (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 332.45 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 66787789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).