3,4,6a,10a-tetrahydro-1-benzazocine

C11H13N — CID 90959008

IUPAC3,4,6a,10a-tetrahydro-1-benzazocine
SMILESC1=CC2C=CCC/C=N\C2C=C1
InChIInChI=1S/C11H13N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1/h2-4,6-11H,1,5H2/b6-2?,12-9-
InChIKeyMTEXRJYPYWGSFY-BQEJEDMTSA-N
MW159.23 g/mol
LogP2.52
Rot. Bonds

About 3,4,6a,10a-tetrahydro-1-benzazocine

3,4,6a,10a-tetrahydro-1-benzazocine (PubChem CID 90959008) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,4,6a,10a-tetrahydro-1-benzazocine.

Molecular Properties

Compound Name3,4,6a,10a-tetrahydro-1-benzazocine
PubChem CID90959008
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3,4,6a,10a-tetrahydro-1-benzazocine
SMILESC1=CC2C=CCC/C=N\C2C=C1
InChIInChI=1S/C11H13N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1/h2-4,6-11H,1,5H2/b6-2?,12-9-
InChIKeyMTEXRJYPYWGSFY-BQEJEDMTSA-N
XLogP2.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
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 3,4,6a,10a-tetrahydro-1-benzazocine?
The IUPAC name of 3,4,6a,10a-tetrahydro-1-benzazocine (CID 90959008) is 3,4,6a,10a-tetrahydro-1-benzazocine.
What is the SMILES notation for 3,4,6a,10a-tetrahydro-1-benzazocine?
The canonical SMILES for 3,4,6a,10a-tetrahydro-1-benzazocine is C1=CC2C=CCC/C=N\C2C=C1.
What is the InChIKey of 3,4,6a,10a-tetrahydro-1-benzazocine?
The InChIKey is MTEXRJYPYWGSFY-BQEJEDMTSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1/h2-4,6-11H,1,5H2/b6-2?,12-9-.
What are the key properties of 3,4,6a,10a-tetrahydro-1-benzazocine?
3,4,6a,10a-tetrahydro-1-benzazocine has a molecular weight of 159.23 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6a,10a-tetrahydro-1-benzazocine is sourced from PubChem (CID 90959008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).