3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine

C22H35N3 — CID 66819646

IUPAC3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
SMILESNc1cccc(C2CC3CCCC(C2)N3C2CCCCCCC2)c1N
InChIInChI=1S/C22H35N3/c23-21-13-7-12-20(22(21)24)16-14-18-10-6-11-19(15-16)25(18)17-8-4-2-1-3-5-9-17/h7,12-13,16-19H,1-6,8-11,14-15,23-24H2
InChIKeyDSTJVNYPDWAXCM-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.06
Rot. Bonds2

About 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine

3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine (PubChem CID 66819646) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
PubChem CID66819646
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
SMILESNc1cccc(C2CC3CCCC(C2)N3C2CCCCCCC2)c1N
InChIInChI=1S/C22H35N3/c23-21-13-7-12-20(22(21)24)16-14-18-10-6-11-19(15-16)25(18)17-8-4-2-1-3-5-9-17/h7,12-13,16-19H,1-6,8-11,14-15,23-24H2
InChIKeyDSTJVNYPDWAXCM-UHFFFAOYSA-N
XLogP5.06
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.06
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-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 66819436
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(cycloheptyl)aniline
CID 156891849
2,6-di(cyclobutyl)aniline
CID 172550384
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
N-(2-aminophenyl)-N-[(1S,5R)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 90268864
2,6-dicyclopropylaniline
CID 129249080
3-[(2S)-piperidin-2-yl]benzene-1,2-diamine
CID 55296112
(1S,8R)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-amine
CID 131028254
3-[(2S)-azetidin-2-yl]benzene-1,2-diamine
CID 130891811
5-cyclobutyl-5-azabicyclo[2.1.1]hexane
CID 23151373

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine (CID 66819646) is 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine is Nc1cccc(C2CC3CCCC(C2)N3C2CCCCCCC2)c1N.
What is the InChIKey of 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
The InChIKey is DSTJVNYPDWAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3/c23-21-13-7-12-20(22(21)24)16-14-18-10-6-11-19(15-16)25(18)17-8-4-2-1-3-5-9-17/h7,12-13,16-19H,1-6,8-11,14-15,23-24H2.
What are the key properties of 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine has a molecular weight of 341.54 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 66819646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).