[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C14H22BN3O — CID 59451242

IUPAC[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@H]1CC(Nc1ccccc1N)C2
InChIInChI=1S/C14H22BN3O/c1-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-5,10-12,17,19H,6-9,16H2,1H3/t10?,11-,12+
InChIKeyCAIPYNAMOUZBGY-YOGCLGLASA-N
MW259.16 g/mol
LogP1.79
Rot. Bonds3

About [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 59451242) has the molecular formula C14H22BN3O and a molecular weight of 259.16 g/mol. Its IUPAC name is [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID59451242
Molecular FormulaC14H22BN3O
Molecular Weight259.16 g/mol
Exact Mass259.19
IUPAC Name[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@H]1CC(Nc1ccccc1N)C2
InChIInChI=1S/C14H22BN3O/c1-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-5,10-12,17,19H,6-9,16H2,1H3/t10?,11-,12+
InChIKeyCAIPYNAMOUZBGY-YOGCLGLASA-N
XLogP1.79
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
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
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
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
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
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159660312
[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid
CID 20765939
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 59451242) is [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is CB(O)N1[C@@H]2CC[C@H]1CC(Nc1ccccc1N)C2.
What is the InChIKey of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is CAIPYNAMOUZBGY-YOGCLGLASA-N. The full InChI is InChI=1S/C14H22BN3O/c1-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-5,10-12,17,19H,6-9,16H2,1H3/t10?,11-,12+.
What are the key properties of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 259.16 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 59451242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).