(1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol

C16H20BrNO — CID 10041786

IUPAC(1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol
SMILESC[C@@]12CCC3[C@@]1(C)C[C@@]3(Br)[C@]2(O)Nc1ccccc1
InChIInChI=1S/C16H20BrNO/c1-13-10-15(17)12(13)8-9-14(13,2)16(15,19)18-11-6-4-3-5-7-11/h3-7,12,18-19H,8-10H2,1-2H3/t12?,13-,14-,15+,16+/m1/s1
InChIKeyVBSZKVWGQXXTAV-USNXZVQNSA-N
MW322.25 g/mol
LogP3.76
Rot. Bonds2

About (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol

(1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol (PubChem CID 10041786) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol.

Molecular Properties

Compound Name(1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol
PubChem CID10041786
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol
SMILESC[C@@]12CCC3[C@@]1(C)C[C@@]3(Br)[C@]2(O)Nc1ccccc1
InChIInChI=1S/C16H20BrNO/c1-13-10-15(17)12(13)8-9-14(13,2)16(15,19)18-11-6-4-3-5-7-11/h3-7,12,18-19H,8-10H2,1-2H3/t12?,13-,14-,15+,16+/m1/s1
InChIKeyVBSZKVWGQXXTAV-USNXZVQNSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Anilino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 140987754
(1S,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol
CID 15966176

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol?
The IUPAC name of (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol (CID 10041786) is (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol.
What is the SMILES notation for (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol?
The canonical SMILES for (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol is C[C@@]12CCC3[C@@]1(C)C[C@@]3(Br)[C@]2(O)Nc1ccccc1.
What is the InChIKey of (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol?
The InChIKey is VBSZKVWGQXXTAV-USNXZVQNSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-13-10-15(17)12(13)8-9-14(13,2)16(15,19)18-11-6-4-3-5-7-11/h3-7,12,18-19H,8-10H2,1-2H3/t12?,13-,14-,15+,16+/m1/s1.
What are the key properties of (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol?
(1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol has a molecular weight of 322.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7S)-6-anilino-7-bromo-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-ol is sourced from PubChem (CID 10041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).