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

C22H33N3 — CID 66819436

IUPAC3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1cccc(C2CC3CCC(C2)N3C2CC3CCCC(C3)C2)c1N
InChIInChI=1S/C22H33N3/c23-21-6-2-5-20(22(21)24)16-12-17-7-8-18(13-16)25(17)19-10-14-3-1-4-15(9-14)11-19/h2,5-6,14-19H,1,3-4,7-13,23-24H2
InChIKeyLXHUTCPJBBSOQE-UHFFFAOYSA-N
MW339.53 g/mol
LogP4.53
Rot. Bonds2

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

3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (PubChem CID 66819436) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
PubChem CID66819436
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1cccc(C2CC3CCC(C2)N3C2CC3CCCC(C3)C2)c1N
InChIInChI=1S/C22H33N3/c23-21-6-2-5-20(22(21)24)16-12-17-7-8-18(13-16)25(17)19-10-14-3-1-4-15(9-14)11-19/h2,5-6,14-19H,1,3-4,7-13,23-24H2
InChIKeyLXHUTCPJBBSOQE-UHFFFAOYSA-N
XLogP4.53
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 66819646
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
3-(8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819595
3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 66819594
2,6-di(cyclobutyl)aniline
CID 172550384
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
(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 58358719
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
2,6-dicyclopropylaniline
CID 129249080
2,6-di(cycloheptyl)aniline
CID 156891849
3-[(2S)-azetidin-2-yl]benzene-1,2-diamine
CID 130891811
2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
CID 90268831

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The IUPAC name of 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (CID 66819436) is 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The canonical SMILES for 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is Nc1cccc(C2CC3CCC(C2)N3C2CC3CCCC(C3)C2)c1N.
What is the InChIKey of 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The InChIKey is LXHUTCPJBBSOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3/c23-21-6-2-5-20(22(21)24)16-12-17-7-8-18(13-16)25(17)19-10-14-3-1-4-15(9-14)11-19/h2,5-6,14-19H,1,3-4,7-13,23-24H2.
What are the key properties of 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
3-[8-(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 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 66819436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).