1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine

C11H17N — CID 19879771

IUPAC1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine
SMILESC1=CC2CCCCCNC2C=C1
InChIInChI=1S/C11H17N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1/h3-4,7-8,10-12H,1-2,5-6,9H2
InChIKeyNYMWBFSJNHWUQJ-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.26
Rot. Bonds

About 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine

1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine (PubChem CID 19879771) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine.

Molecular Properties

Compound Name1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine
PubChem CID19879771
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine
SMILESC1=CC2CCCCCNC2C=C1
InChIInChI=1S/C11H17N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1/h3-4,7-8,10-12H,1-2,5-6,9H2
InChIKeyNYMWBFSJNHWUQJ-UHFFFAOYSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine?
The IUPAC name of 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine (CID 19879771) is 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine.
What is the SMILES notation for 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine?
The canonical SMILES for 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine is C1=CC2CCCCCNC2C=C1.
What is the InChIKey of 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine?
The InChIKey is NYMWBFSJNHWUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1/h3-4,7-8,10-12H,1-2,5-6,9H2.
What are the key properties of 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine?
1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine has a molecular weight of 163.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine is sourced from PubChem (CID 19879771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).