(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline

C9H15N — CID 15409049

IUPAC(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline
SMILESC1=CC[C@H]2NCCC[C@@H]2C1
InChIInChI=1S/C9H15N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8-10H,3-7H2/t8-,9+/m0/s1
InChIKeySJCILXDBIMDAKC-DTWKUNHWSA-N
MW137.23 g/mol
LogP1.70
Rot. Bonds

About (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline

(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline (PubChem CID 15409049) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline.

Molecular Properties

Compound Name(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline
PubChem CID15409049
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline
SMILESC1=CC[C@H]2NCCC[C@@H]2C1
InChIInChI=1S/C9H15N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8-10H,3-7H2/t8-,9+/m0/s1
InChIKeySJCILXDBIMDAKC-DTWKUNHWSA-N
XLogP1.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The IUPAC name of (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline (CID 15409049) is (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline.
What is the SMILES notation for (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The canonical SMILES for (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline is C1=CC[C@H]2NCCC[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The InChIKey is SJCILXDBIMDAKC-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8-10H,3-7H2/t8-,9+/m0/s1.
What are the key properties of (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline has a molecular weight of 137.23 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline is sourced from PubChem (CID 15409049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).