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

C23H35N3O — CID 90264682

IUPAC2-N-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1C[C@H]2COC[C@@H](C1)N2C1CC2CCCCC(C2)C1
InChIInChI=1S/C23H35N3O/c24-22-7-3-4-8-23(22)25-18-12-20-14-27-15-21(13-18)26(20)19-10-16-5-1-2-6-17(9-16)11-19/h3-4,7-8,16-21,25H,1-2,5-6,9-15,24H2/t16?,17?,18?,19?,20-,21+
InChIKeyPXSUEQNYFHUBFP-MDWLPXDISA-N
MW369.55 g/mol
LogP4.27
Rot. Bonds3

About 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

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 (PubChem CID 90264682) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]benzene-1,2-diamine
PubChem CID90264682
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name2-N-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1C[C@H]2COC[C@@H](C1)N2C1CC2CCCCC(C2)C1
InChIInChI=1S/C23H35N3O/c24-22-7-3-4-8-23(22)25-18-12-20-14-27-15-21(13-18)26(20)19-10-16-5-1-2-6-17(9-16)11-19/h3-4,7-8,16-21,25H,1-2,5-6,9-15,24H2/t16?,17?,18?,19?,20-,21+
InChIKeyPXSUEQNYFHUBFP-MDWLPXDISA-N
XLogP4.27
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
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
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
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-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
CID 90268831
[(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
3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 66819436
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-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]benzene-1,2-diamine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccccc1NC1C[C@H]2COC[C@@H](C1)N2C1CC2CCCCC(C2)C1.
What is the InChIKey of 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?
The InChIKey is PXSUEQNYFHUBFP-MDWLPXDISA-N. The full InChI is InChI=1S/C23H35N3O/c24-22-7-3-4-8-23(22)25-18-12-20-14-27-15-21(13-18)26(20)19-10-16-5-1-2-6-17(9-16)11-19/h3-4,7-8,16-21,25H,1-2,5-6,9-15,24H2/t16?,17?,18?,19?,20-,21+.
What are the key properties of 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?
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 has a molecular weight of 369.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90264682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).