(3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine

C11H20N2 — CID 155067569

IUPAC(3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine
SMILESCC1C/C=C2/CCN(N)[C@H]2CCC1
InChIInChI=1S/C11H20N2/c1-9-3-2-4-11-10(6-5-9)7-8-13(11)12/h6,9,11H,2-5,7-8,12H2,1H3/b10-6-/t9?,11-/m0/s1
InChIKeyFYIZCNSFBNBSJM-APUBYTFLSA-N
MW180.29 g/mol
LogP2.07
Rot. Bonds

About (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine

(3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine (PubChem CID 155067569) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine.

Molecular Properties

Compound Name(3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine
PubChem CID155067569
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine
SMILESCC1C/C=C2/CCN(N)[C@H]2CCC1
InChIInChI=1S/C11H20N2/c1-9-3-2-4-11-10(6-5-9)7-8-13(11)12/h6,9,11H,2-5,7-8,12H2,1H3/b10-6-/t9?,11-/m0/s1
InChIKeyFYIZCNSFBNBSJM-APUBYTFLSA-N
XLogP2.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine?
The IUPAC name of (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine (CID 155067569) is (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine.
What is the SMILES notation for (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine?
The canonical SMILES for (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine is CC1C/C=C2/CCN(N)[C@H]2CCC1.
What is the InChIKey of (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine?
The InChIKey is FYIZCNSFBNBSJM-APUBYTFLSA-N. The full InChI is InChI=1S/C11H20N2/c1-9-3-2-4-11-10(6-5-9)7-8-13(11)12/h6,9,11H,2-5,7-8,12H2,1H3/b10-6-/t9?,11-/m0/s1.
What are the key properties of (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine?
(3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine has a molecular weight of 180.29 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,9aS)-6-methyl-2,3,5,6,7,8,9,9a-octahydrocycloocta[b]pyrrol-1-amine is sourced from PubChem (CID 155067569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).