cyclooctanamine

ID: ALA1170791

Cas Number: 5452-37-9

PubChem CID: 2903

Product Number: C471292, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H17N

Molecular Weight: 127.23

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cyclooctanamine | Cyclooctanamine|Cyclooctylamine|5452-37-9|Aminocyclooctane|MFCD00001748|HE0JPO6GS5|NSC-18965|cyclooctyl amine|NSC20985|EINECS 226-694-7|NSC 18965|Cyclooctylamine, 97%|Cyclooctylamine, 97+%|UNII-HE0JPO6GS5|SCHEMBL130985|CHEMBL1170791|DTXSID9063900|HSOHBWMXECKEKV-UHFFFAOYSA-|SKF-23880A|AMY14314|NSC18965|STR02206|BDBM50482322|AKOS000119421|SY057104|Cyclooctylamine, purum, >=98.0% (GC)|C1223|CS-0155298|FT-0624244|NS00033113|EN300-20435|D89372|A936620|Q5768893|F8889-3603|Z104478188|Show More⌵

Canonical SMILES:  NC1CCCCCCC1

Standard InChI:  InChI=1S/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2

Standard InChI Key:  HSOHBWMXECKEKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.4542    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253    2.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  3  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1170791

   Cyclooctylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 127.23

Molecular Weight (Monoisotopic): 127.1361

AlogP: 2.06

#Rotatable Bonds: ┄

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 2.06

CX LogD: -0.68

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.53

Np Likeness Score: 0.01

References

1. Eleftheratos S, Spearpoint P, Ortore G, Kolocouris A, Martinelli A, Martin S, Hay A..  (2010)  Interaction of aminoadamantane derivatives with the influenza A virus M2 channel-docking using a pore blocking model.,  20  (14): [PMID:20570509] [10.1016/j.bmcl.2010.05.049]

Source

Source(1):

• Scientific Literature