3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride

C21H26Cl2N2O2 — CID 70098095

IUPAC3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(N(c1ccccc1)c1cccc(C(=O)O)c1)C2.Cl.Cl
InChIInChI=1S/C21H24N2O2.2ClH/c1-22-17-10-11-18(22)14-20(13-17)23(16-7-3-2-4-8-16)19-9-5-6-15(12-19)21(24)25;;/h2-9,12,17-18,20H,10-11,13-14H2,1H3,(H,24,25);2*1H/t17-,18+,20?;;
InChIKeyYFROOGZZBLFPRW-MZAVLPEASA-N
MW409.36 g/mol
LogP4.99
Rot. Bonds4

About 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride

3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride (PubChem CID 70098095) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
PubChem CID70098095
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(N(c1ccccc1)c1cccc(C(=O)O)c1)C2.Cl.Cl
InChIInChI=1S/C21H24N2O2.2ClH/c1-22-17-10-11-18(22)14-20(13-17)23(16-7-3-2-4-8-16)19-9-5-6-15(12-19)21(24)25;;/h2-9,12,17-18,20H,10-11,13-14H2,1H3,(H,24,25);2*1H/t17-,18+,20?;;
InChIKeyYFROOGZZBLFPRW-MZAVLPEASA-N
XLogP4.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride?
The IUPAC name of 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride (CID 70098095) is 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride.
What is the SMILES notation for 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride?
The canonical SMILES for 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride is CN1[C@@H]2CC[C@H]1CC(N(c1ccccc1)c1cccc(C(=O)O)c1)C2.Cl.Cl.
What is the InChIKey of 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride?
The InChIKey is YFROOGZZBLFPRW-MZAVLPEASA-N. The full InChI is InChI=1S/C21H24N2O2.2ClH/c1-22-17-10-11-18(22)14-20(13-17)23(16-7-3-2-4-8-16)19-9-5-6-15(12-19)21(24)25;;/h2-9,12,17-18,20H,10-11,13-14H2,1H3,(H,24,25);2*1H/t17-,18+,20?;;.
What are the key properties of 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride?
3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride has a molecular weight of 409.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride is sourced from PubChem (CID 70098095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).