2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine

C22H33N3 — CID 118329603

IUPAC2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine
SMILESNc1ccccc1N[C@@H]1C[C@@H]2CC[C@H]1N2C1CC2CCCCC(C2)C1
InChIInChI=1S/C22H33N3/c23-19-7-3-4-8-20(19)24-21-14-17-9-10-22(21)25(17)18-12-15-5-1-2-6-16(11-15)13-18/h3-4,7-8,15-18,21-22,24H,1-2,5-6,9-14,23H2/t15?,16?,17-,18?,21+,22+/m0/s1
InChIKeySBXOCBFECZAERL-SLJCDCDHSA-N
MW339.53 g/mol
LogP4.64
Rot. Bonds3

About 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine

2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine (PubChem CID 118329603) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine
PubChem CID118329603
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine
SMILESNc1ccccc1N[C@@H]1C[C@@H]2CC[C@H]1N2C1CC2CCCCC(C2)C1
InChIInChI=1S/C22H33N3/c23-19-7-3-4-8-20(19)24-21-14-17-9-10-22(21)25(17)18-12-15-5-1-2-6-16(11-15)13-18/h3-4,7-8,15-18,21-22,24H,1-2,5-6,9-14,23H2/t15?,16?,17-,18?,21+,22+/m0/s1
InChIKeySBXOCBFECZAERL-SLJCDCDHSA-N
XLogP4.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'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-[(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-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
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
3-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 66819436
2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
CID 90268831
trans-(1S,3S)-3-(2-aminoanilino)cyclohexan-1-ol
CID 139447618
2-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 82726024
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
ethyl 3-[(1R,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
CID 134444539

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine?
The IUPAC name of 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) is 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine is Nc1ccccc1N[C@@H]1C[C@@H]2CC[C@H]1N2C1CC2CCCCC(C2)C1.
What is the InChIKey of 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine?
The InChIKey is SBXOCBFECZAERL-SLJCDCDHSA-N. The full InChI is InChI=1S/C22H33N3/c23-19-7-3-4-8-20(19)24-21-14-17-9-10-22(21)25(17)18-12-15-5-1-2-6-16(11-15)13-18/h3-4,7-8,15-18,21-22,24H,1-2,5-6,9-14,23H2/t15?,16?,17-,18?,21+,22+/m0/s1.
What are the key properties of 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine?
2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine has a molecular weight of 339.53 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,2R,4S)-7-(8-bicyclo[4.3.1]decanyl)-7-azabicyclo[2.2.1]heptan-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 118329603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).