2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine

C22H27N3 — CID 59451134

IUPAC2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1Cc2ccccc2C1
InChIInChI=1S/C22H27N3/c23-21-7-3-4-8-22(21)24-17-13-18-9-10-19(14-17)25(18)20-11-15-5-1-2-6-16(15)12-20/h1-8,17-20,24H,9-14,23H2/t17?,18-,19+
InChIKeyRLZRQYFEGCLRNK-YQQQUEKLSA-N
MW333.48 g/mol
LogP3.84
Rot. Bonds3

About 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine

2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (PubChem CID 59451134) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
PubChem CID59451134
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1Cc2ccccc2C1
InChIInChI=1S/C22H27N3/c23-21-7-3-4-8-22(21)24-17-13-18-9-10-19(14-17)25(18)20-11-15-5-1-2-6-16(15)12-20/h1-8,17-20,24H,9-14,23H2/t17?,18-,19+
InChIKeyRLZRQYFEGCLRNK-YQQQUEKLSA-N
XLogP3.84
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.84
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-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine with MolForge

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Related Compounds

2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
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
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
8-(1,2,3,4-tetrahydronaphthalen-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61236085
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
methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 59450971
3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159660312
4-(2-aminoanilino)-6-methyloxan-2-one
CID 71412806

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The IUPAC name of 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) is 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is Nc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1Cc2ccccc2C1.
What is the InChIKey of 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The InChIKey is RLZRQYFEGCLRNK-YQQQUEKLSA-N. The full InChI is InChI=1S/C22H27N3/c23-21-7-3-4-8-22(21)24-17-13-18-9-10-19(14-17)25(18)20-11-15-5-1-2-6-16(15)12-20/h1-8,17-20,24H,9-14,23H2/t17?,18-,19+.
What are the key properties of 2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine has a molecular weight of 333.48 g/mol, XLogP of 3.84, 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-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 59451134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).