2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine

C21H33N3 — CID 66819280

IUPAC2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
SMILESNc1ccccc1NC1CC2CCC(C1)N2C1CCCCCCC1
InChIInChI=1S/C21H33N3/c22-20-10-6-7-11-21(20)23-16-14-18-12-13-19(15-16)24(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,16-19,23H,1-5,8-9,12-15,22H2
InChIKeyNVHINUZLDHZOKW-UHFFFAOYSA-N
MW327.52 g/mol
LogP4.79
Rot. Bonds3

About 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine

2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine (PubChem CID 66819280) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
PubChem CID66819280
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
SMILESNc1ccccc1NC1CC2CCC(C1)N2C1CCCCCCC1
InChIInChI=1S/C21H33N3/c22-20-10-6-7-11-21(20)23-16-14-18-12-13-19(15-16)24(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,16-19,23H,1-5,8-9,12-15,22H2
InChIKeyNVHINUZLDHZOKW-UHFFFAOYSA-N
XLogP4.79
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 54.79
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

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-[(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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
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
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
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
trans-(1S,3S)-3-(2-aminoanilino)cyclohexan-1-ol
CID 139447618
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
3-N-cyclohexylbenzene-1,2,3-triamine
CID 14942290
2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
CID 90268831
8-cyclooctyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 55106808
3-(9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 66819646

Frequently Asked Questions

What is the IUPAC name of 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine?
The IUPAC name of 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine (CID 66819280) is 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine is Nc1ccccc1NC1CC2CCC(C1)N2C1CCCCCCC1.
What is the InChIKey of 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine?
The InChIKey is NVHINUZLDHZOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c22-20-10-6-7-11-21(20)23-16-14-18-12-13-19(15-16)24(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,16-19,23H,1-5,8-9,12-15,22H2.
What are the key properties of 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine?
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine has a molecular weight of 327.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 66819280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).