1,2,3,4,5,6,7,8-octahydro-3-benzazocine

C11H17N — CID 167243270

IUPAC1,2,3,4,5,6,7,8-octahydro-3-benzazocine
SMILESC1=CC2=C(CC1)CCCNCC2
InChIInChI=1S/C11H17N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h2,5,12H,1,3-4,6-9H2
InChIKeyNFMTUFGVTOBMDJ-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.41
Rot. Bonds

About 1,2,3,4,5,6,7,8-octahydro-3-benzazocine

1,2,3,4,5,6,7,8-octahydro-3-benzazocine (PubChem CID 167243270) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octahydro-3-benzazocine.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octahydro-3-benzazocine
PubChem CID167243270
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1,2,3,4,5,6,7,8-octahydro-3-benzazocine
SMILESC1=CC2=C(CC1)CCCNCC2
InChIInChI=1S/C11H17N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h2,5,12H,1,3-4,6-9H2
InChIKeyNFMTUFGVTOBMDJ-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octahydro-3-benzazocine?
The IUPAC name of 1,2,3,4,5,6,7,8-octahydro-3-benzazocine (CID 167243270) is 1,2,3,4,5,6,7,8-octahydro-3-benzazocine.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octahydro-3-benzazocine?
The canonical SMILES for 1,2,3,4,5,6,7,8-octahydro-3-benzazocine is C1=CC2=C(CC1)CCCNCC2.
What is the InChIKey of 1,2,3,4,5,6,7,8-octahydro-3-benzazocine?
The InChIKey is NFMTUFGVTOBMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h2,5,12H,1,3-4,6-9H2.
What are the key properties of 1,2,3,4,5,6,7,8-octahydro-3-benzazocine?
1,2,3,4,5,6,7,8-octahydro-3-benzazocine has a molecular weight of 163.26 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octahydro-3-benzazocine is sourced from PubChem (CID 167243270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).