1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine

C11H19N — CID 123831969

IUPAC1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine
SMILESC1CCC2=C(C1)CCCNCC2
InChIInChI=1S/C11H19N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h12H,1-9H2
InChIKeyVEGXZPBSXHXHAD-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.63
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine

1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine (PubChem CID 123831969) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine
PubChem CID123831969
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine
SMILESC1CCC2=C(C1)CCCNCC2
InChIInChI=1S/C11H19N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h12H,1-9H2
InChIKeyVEGXZPBSXHXHAD-UHFFFAOYSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.63
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 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine (CID 123831969) is 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine is C1CCC2=C(C1)CCCNCC2.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine?
The InChIKey is VEGXZPBSXHXHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h12H,1-9H2.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine?
1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine has a molecular weight of 165.28 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decahydro-3-benzazocine is sourced from PubChem (CID 123831969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).