2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine

C22H33N3 — CID 118647581

IUPAC2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C22H33N3/c23-21-6-1-2-7-22(21)24-17-13-18-8-9-19(14-17)25(18)20-11-15-4-3-5-16(10-15)12-20/h1-2,6-7,15-20,24H,3-5,8-14,23H2/t15-,16+,17?,18-,19+,20?
InChIKeyXBXIYKMCDCTVKY-BZVZFHBMSA-N
MW339.53 g/mol
LogP4.64
Rot. Bonds3

About 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine

2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (PubChem CID 118647581) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
PubChem CID118647581
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C22H33N3/c23-21-6-1-2-7-22(21)24-17-13-18-8-9-19(14-17)25(18)20-11-15-4-3-5-16(10-15)12-20/h1-2,6-7,15-20,24H,3-5,8-14,23H2/t15-,16+,17?,18-,19+,20?
InChIKeyXBXIYKMCDCTVKY-BZVZFHBMSA-N
XLogP4.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]benzene-1,2-diamine
CID 90264682
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 59451134
2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine
CID 118329603
2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
CID 90268831
3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 66819436
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
trans-(1S,3S)-3-(2-aminoanilino)cyclohexan-1-ol
CID 139447618
(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 125497952
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90267436

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (CID 118647581) is 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is Nc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The InChIKey is XBXIYKMCDCTVKY-BZVZFHBMSA-N. The full InChI is InChI=1S/C22H33N3/c23-21-6-1-2-7-22(21)24-17-13-18-8-9-19(14-17)25(18)20-11-15-4-3-5-16(10-15)12-20/h1-2,6-7,15-20,24H,3-5,8-14,23H2/t15-,16+,17?,18-,19+,20?.
What are the key properties of 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine has a molecular weight of 339.53 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 118647581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).