3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline

C14H19ClN2S — CID 58762884

IUPAC3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline
SMILESCN1[C@@H]2CC[C@H]1CC(Sc1ccc(N)cc1Cl)C2
InChIInChI=1S/C14H19ClN2S/c1-17-10-3-4-11(17)8-12(7-10)18-14-5-2-9(16)6-13(14)15/h2,5-6,10-12H,3-4,7-8,16H2,1H3/t10-,11+,12?
InChIKeyJUQQNIXMVPEZIZ-FOSCPWQOSA-N
MW282.84 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline

3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline (PubChem CID 58762884) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline
PubChem CID58762884
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline
SMILESCN1[C@@H]2CC[C@H]1CC(Sc1ccc(N)cc1Cl)C2
InChIInChI=1S/C14H19ClN2S/c1-17-10-3-4-11(17)8-12(7-10)18-14-5-2-9(16)6-13(14)15/h2,5-6,10-12H,3-4,7-8,16H2,1H3/t10-,11+,12?
InChIKeyJUQQNIXMVPEZIZ-FOSCPWQOSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline?
The IUPAC name of 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline (CID 58762884) is 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline is CN1[C@@H]2CC[C@H]1CC(Sc1ccc(N)cc1Cl)C2.
What is the InChIKey of 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline?
The InChIKey is JUQQNIXMVPEZIZ-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-17-10-3-4-11(17)8-12(7-10)18-14-5-2-9(16)6-13(14)15/h2,5-6,10-12H,3-4,7-8,16H2,1H3/t10-,11+,12?.
What are the key properties of 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline?
3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline has a molecular weight of 282.84 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]aniline is sourced from PubChem (CID 58762884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).